1-aminoethylideneazanium;1-bromo-2-ethoxypropane;butanenitrile;bis(carbon dioxide);4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-ethoxy-2-ethylpentanenitrile;4-methoxy-N-methylaniline;N-(4-methoxyphenyl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(4-methoxyphenyl)-N,2,7-trimethylpyrrolo[2,3-d]pyrimidin-4-amine;2-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;phosphoryl trichloride;chloride

C75H100BrCl5N19O11P — CID 158268330

IUPAC1-aminoethylideneazanium;1-bromo-2-ethoxypropane;butanenitrile;bis(carbon dioxide);4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-ethoxy-2-ethylpentanenitrile;4-methoxy-N-methylaniline;N-(4-methoxyphenyl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(4-methoxyphenyl)-N,2,7-trimethylpyrrolo[2,3-d]pyrimidin-4-amine;2-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;phosphoryl trichloride;chloride
SMILESCC(N)=[NH2+].CCCC#N.CCOC(C)CBr.CCOC(C)CC(C#N)CC.CNc1ccc(OC)cc1.COc1ccc(N(C)c2nc(C)nc3[nH]ccc23)cc1.COc1ccc(N(C)c2nc(C)nc3c2ccn3C)cc1.Cc1nc(Cl)c2cc[nH]c2n1.Cc1nc2[nH]ccc2c(=O)[nH]1.O=C=O.O=C=O.O=P(Cl)(Cl)Cl.[Cl-]
InChIInChI=1S/C16H18N4O.C15H16N4O.C9H17NO.C8H11NO.C7H6ClN3.C7H7N3O.C5H11BrO.C4H7N.C2H6N2.2CO2.Cl3OP.ClH/c1-11-17-15-14(9-10-19(15)2)16(18-11)20(3)12-5-7-13(21-4)8-6-12;1-10-17-14-13(8-9-16-14)15(18-10)19(2)11-4-6-12(20-3)7-5-11;1-4-9(7-10)6-8(3)11-5-2;1-9-7-3-5-8(10-2)6-4-7;1-4-10-6(8)5-2-3-9-7(5)11-4;1-4-9-6-5(2-3-8-6)7(11)10-4;1-3-7-5(2)4-6;1-2-3-4-5;1-2(3)4;2*2-1-3;1-5(2,3)4;/h5-10H,1-4H3;4-9H,1-3H3,(H,16,17,18);8-9H,4-6H2,1-3H3;3-6,9H,1-2H3;2-3H,1H3,(H,9,10,11);2-3H,1H3,(H2,8,9,10,11);5H,3-4H2,1-2H3;2-3H2,1H3;1H3,(H3,3,4);;;;1H
InChIKeyJHAKSJZUYAUZNE-UHFFFAOYSA-N
MW1731.89 g/mol
LogP12.55
Rot. Bonds17

About 1-aminoethylideneazanium;1-bromo-2-ethoxypropane;butanenitrile;bis(carbon dioxide);4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-ethoxy-2-ethylpentanenitrile;4-methoxy-N-methylaniline;N-(4-methoxyphenyl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(4-methoxyphenyl)-N,2,7-trimethylpyrrolo[2,3-d]pyrimidin-4-amine;2-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;phosphoryl trichloride;chloride

1-aminoethylideneazanium;1-bromo-2-ethoxypropane;butanenitrile;bis(carbon dioxide);4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-ethoxy-2-ethylpentanenitrile;4-methoxy-N-methylaniline;N-(4-methoxyphenyl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(4-methoxyphenyl)-N,2,7-trimethylpyrrolo[2,3-d]pyrimidin-4-amine;2-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;phosphoryl trichloride;chloride (PubChem CID 158268330) has the molecular formula C75H100BrCl5N19O11P and a molecular weight of 1731.89 g/mol. Its IUPAC name is 1-aminoethylideneazanium;1-bromo-2-ethoxypropane;butanenitrile;bis(carbon dioxide);4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-ethoxy-2-ethylpentanenitrile;4-methoxy-N-methylaniline;N-(4-methoxyphenyl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(4-methoxyphenyl)-N,2,7-trimethylpyrrolo[2,3-d]pyrimidin-4-amine;2-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;phosphoryl trichloride;chloride.

Molecular Properties

Compound Name1-aminoethylideneazanium;1-bromo-2-ethoxypropane;butanenitrile;bis(carbon dioxide);4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-ethoxy-2-ethylpentanenitrile;4-methoxy-N-methylaniline;N-(4-methoxyphenyl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(4-methoxyphenyl)-N,2,7-trimethylpyrrolo[2,3-d]pyrimidin-4-amine;2-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;phosphoryl trichloride;chloride
PubChem CID158268330
Molecular FormulaC75H100BrCl5N19O11P
Molecular Weight1731.89 g/mol
Exact Mass1727.52
IUPAC Name1-aminoethylideneazanium;1-bromo-2-ethoxypropane;butanenitrile;bis(carbon dioxide);4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-ethoxy-2-ethylpentanenitrile;4-methoxy-N-methylaniline;N-(4-methoxyphenyl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(4-methoxyphenyl)-N,2,7-trimethylpyrrolo[2,3-d]pyrimidin-4-amine;2-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;phosphoryl trichloride;chloride
SMILESCC(N)=[NH2+].CCCC#N.CCOC(C)CBr.CCOC(C)CC(C#N)CC.CNc1ccc(OC)cc1.COc1ccc(N(C)c2nc(C)nc3[nH]ccc23)cc1.COc1ccc(N(C)c2nc(C)nc3c2ccn3C)cc1.Cc1nc(Cl)c2cc[nH]c2n1.Cc1nc2[nH]ccc2c(=O)[nH]1.O=C=O.O=C=O.O=P(Cl)(Cl)Cl.[Cl-]
InChIInChI=1S/C16H18N4O.C15H16N4O.C9H17NO.C8H11NO.C7H6ClN3.C7H7N3O.C5H11BrO.C4H7N.C2H6N2.2CO2.Cl3OP.ClH/c1-11-17-15-14(9-10-19(15)2)16(18-11)20(3)12-5-7-13(21-4)8-6-12;1-10-17-14-13(8-9-16-14)15(18-10)19(2)11-4-6-12(20-3)7-5-11;1-4-9(7-10)6-8(3)11-5-2;1-9-7-3-5-8(10-2)6-4-7;1-4-10-6(8)5-2-3-9-7(5)11-4;1-4-9-6-5(2-3-8-6)7(11)10-4;1-3-7-5(2)4-6;1-2-3-4-5;1-2(3)4;2*2-1-3;1-5(2,3)4;/h5-10H,1-4H3;4-9H,1-3H3,(H,16,17,18);8-9H,4-6H2,1-3H3;3-6,9H,1-2H3;2-3H,1H3,(H,9,10,11);2-3H,1H3,(H2,8,9,10,11);5H,3-4H2,1-2H3;2-3H2,1H3;1H3,(H3,3,4);;;;1H
InChIKeyJHAKSJZUYAUZNE-UHFFFAOYSA-N
XLogP12.55
TPSA424.59 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds17
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001731.89
LogP ≤ 512.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1-aminoethylideneazanium;1-bromo-2-ethoxypropane;butanenitrile;bis(carbon dioxide);4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-ethoxy-2-ethylpentanenitrile;4-methoxy-N-methylaniline;N-(4-methoxyphenyl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(4-methoxyphenyl)-N,2,7-trimethylpyrrolo[2,3-d]pyrimidin-4-amine;2-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;phosphoryl trichloride;chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-aminoethylideneazanium;1-bromo-2-ethoxypropane;butanenitrile;bis(carbon dioxide);4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-ethoxy-2-ethylpentanenitrile;4-methoxy-N-methylaniline;N-(4-methoxyphenyl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(4-methoxyphenyl)-N,2,7-trimethylpyrrolo[2,3-d]pyrimidin-4-amine;2-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;phosphoryl trichloride;chloride?
The IUPAC name of 1-aminoethylideneazanium;1-bromo-2-ethoxypropane;butanenitrile;bis(carbon dioxide);4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-ethoxy-2-ethylpentanenitrile;4-methoxy-N-methylaniline;N-(4-methoxyphenyl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(4-methoxyphenyl)-N,2,7-trimethylpyrrolo[2,3-d]pyrimidin-4-amine;2-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;phosphoryl trichloride;chloride (CID 158268330) is 1-aminoethylideneazanium;1-bromo-2-ethoxypropane;butanenitrile;bis(carbon dioxide);4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-ethoxy-2-ethylpentanenitrile;4-methoxy-N-methylaniline;N-(4-methoxyphenyl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(4-methoxyphenyl)-N,2,7-trimethylpyrrolo[2,3-d]pyrimidin-4-amine;2-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;phosphoryl trichloride;chloride.
What is the SMILES notation for 1-aminoethylideneazanium;1-bromo-2-ethoxypropane;butanenitrile;bis(carbon dioxide);4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-ethoxy-2-ethylpentanenitrile;4-methoxy-N-methylaniline;N-(4-methoxyphenyl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(4-methoxyphenyl)-N,2,7-trimethylpyrrolo[2,3-d]pyrimidin-4-amine;2-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;phosphoryl trichloride;chloride?
The canonical SMILES for 1-aminoethylideneazanium;1-bromo-2-ethoxypropane;butanenitrile;bis(carbon dioxide);4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-ethoxy-2-ethylpentanenitrile;4-methoxy-N-methylaniline;N-(4-methoxyphenyl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(4-methoxyphenyl)-N,2,7-trimethylpyrrolo[2,3-d]pyrimidin-4-amine;2-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;phosphoryl trichloride;chloride is CC(N)=[NH2+].CCCC#N.CCOC(C)CBr.CCOC(C)CC(C#N)CC.CNc1ccc(OC)cc1.COc1ccc(N(C)c2nc(C)nc3[nH]ccc23)cc1.COc1ccc(N(C)c2nc(C)nc3c2ccn3C)cc1.Cc1nc(Cl)c2cc[nH]c2n1.Cc1nc2[nH]ccc2c(=O)[nH]1.O=C=O.O=C=O.O=P(Cl)(Cl)Cl.[Cl-].
What is the InChIKey of 1-aminoethylideneazanium;1-bromo-2-ethoxypropane;butanenitrile;bis(carbon dioxide);4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-ethoxy-2-ethylpentanenitrile;4-methoxy-N-methylaniline;N-(4-methoxyphenyl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(4-methoxyphenyl)-N,2,7-trimethylpyrrolo[2,3-d]pyrimidin-4-amine;2-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;phosphoryl trichloride;chloride?
The InChIKey is JHAKSJZUYAUZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O.C15H16N4O.C9H17NO.C8H11NO.C7H6ClN3.C7H7N3O.C5H11BrO.C4H7N.C2H6N2.2CO2.Cl3OP.ClH/c1-11-17-15-14(9-10-19(15)2)16(18-11)20(3)12-5-7-13(21-4)8-6-12;1-10-17-14-13(8-9-16-14)15(18-10)19(2)11-4-6-12(20-3)7-5-11;1-4-9(7-10)6-8(3)11-5-2;1-9-7-3-5-8(10-2)6-4-7;1-4-10-6(8)5-2-3-9-7(5)11-4;1-4-9-6-5(2-3-8-6)7(11)10-4;1-3-7-5(2)4-6;1-2-3-4-5;1-2(3)4;2*2-1-3;1-5(2,3)4;/h5-10H,1-4H3;4-9H,1-3H3,(H,16,17,18);8-9H,4-6H2,1-3H3;3-6,9H,1-2H3;2-3H,1H3,(H,9,10,11);2-3H,1H3,(H2,8,9,10,11);5H,3-4H2,1-2H3;2-3H2,1H3;1H3,(H3,3,4);;;;1H.
What are the key properties of 1-aminoethylideneazanium;1-bromo-2-ethoxypropane;butanenitrile;bis(carbon dioxide);4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-ethoxy-2-ethylpentanenitrile;4-methoxy-N-methylaniline;N-(4-methoxyphenyl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(4-methoxyphenyl)-N,2,7-trimethylpyrrolo[2,3-d]pyrimidin-4-amine;2-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;phosphoryl trichloride;chloride?
1-aminoethylideneazanium;1-bromo-2-ethoxypropane;butanenitrile;bis(carbon dioxide);4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-ethoxy-2-ethylpentanenitrile;4-methoxy-N-methylaniline;N-(4-methoxyphenyl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(4-methoxyphenyl)-N,2,7-trimethylpyrrolo[2,3-d]pyrimidin-4-amine;2-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;phosphoryl trichloride;chloride has a molecular weight of 1731.89 g/mol, XLogP of 12.55, 17 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminoethylideneazanium;1-bromo-2-ethoxypropane;butanenitrile;bis(carbon dioxide);4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-ethoxy-2-ethylpentanenitrile;4-methoxy-N-methylaniline;N-(4-methoxyphenyl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(4-methoxyphenyl)-N,2,7-trimethylpyrrolo[2,3-d]pyrimidin-4-amine;2-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;phosphoryl trichloride;chloride is sourced from PubChem (CID 158268330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).