1-aminoethylideneazanium;carbon dioxide;4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;4,4-diethoxy-2-ethylbutanenitrile;methane;4-methoxy-N-methylaniline;N-(4-methoxyphenyl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;phosphoryl trichloride;chloride

C51H70Cl5N14O8P — CID 161207866

About 1-aminoethylideneazanium;carbon dioxide;4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;4,4-diethoxy-2-ethylbutanenitrile;methane;4-methoxy-N-methylaniline;N-(4-methoxyphenyl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;phosphoryl trichloride;chloride

1-aminoethylideneazanium;carbon dioxide;4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;4,4-diethoxy-2-ethylbutanenitrile;methane;4-methoxy-N-methylaniline;N-(4-methoxyphenyl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;phosphoryl trichloride;chloride (PubChem CID 161207866) has the molecular formula C51H70Cl5N14O8P and a molecular weight of 1215.45 g/mol. Its IUPAC name is 1-aminoethylideneazanium;carbon dioxide;4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;4,4-diethoxy-2-ethylbutanenitrile;methane;4-methoxy-N-methylaniline;N-(4-methoxyphenyl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;phosphoryl trichloride;chloride.

Molecular Properties

• Compound Name: 1-aminoethylideneazanium;carbon dioxide;4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;4,4-diethoxy-2-ethylbutanenitrile;methane;4-methoxy-N-methylaniline;N-(4-methoxyphenyl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;phosphoryl trichloride;chloride
• PubChem CID: 161207866
• Molecular Formula: C51H70Cl5N14O8P
• Molecular Weight: 1215.45 g/mol
• Exact Mass: 1212.37
• IUPAC Name: 1-aminoethylideneazanium;carbon dioxide;4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;4,4-diethoxy-2-ethylbutanenitrile;methane;4-methoxy-N-methylaniline;N-(4-methoxyphenyl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;phosphoryl trichloride;chloride
• SMILES: C.CC(N)=[NH2+].CCOC(CC(C#N)CC)OCC.CNc1ccc(OC)cc1.COc1ccc(N(C)c2nc(C)nc3[nH]ccc23)cc1.Cc1nc(Cl)c2cc[nH]c2n1.Cc1nc2[nH]ccc2c(=O)[nH]1.O=C=O.O=P(Cl)(Cl)Cl.[Cl-]
• InChI: InChI=1S/C15H16N4O.C10H19NO2.C8H11NO.C7H6ClN3.C7H7N3O.C2H6N2.CO2.CH4.Cl3OP.ClH/c1-10-17-14-13(8-9-16-14)15(18-10)19(2)11-4-6-12(20-3)7-5-11;1-4-9(8-11)7-10(12-5-2)13-6-3;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;1-2(3)4;2-1-3;;1-5(2,3)4;/h4-9H,1-3H3,(H,16,17,18);9-10H,4-7H2,1-3H3;3-6,9H,1-2H3;2-3H,1H3,(H,9,10,11);2-3H,1H3,(H2,8,9,10,11);1H3,(H3,3,4);;1H4;;1H
• InChIKey: GMFFQVVEUHLSDC-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 323.48 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1215.45
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-aminoethylideneazanium;carbon dioxide;4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;4,4-diethoxy-2-ethylbutanenitrile;methane;4-methoxy-N-methylaniline;N-(4-methoxyphenyl)-N,2-dimethyl-7H-pyrrolo[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;carbon dioxide;4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;4,4-diethoxy-2-ethylbutanenitrile;methane;4-methoxy-N-methylaniline;N-(4-methoxyphenyl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;phosphoryl trichloride;chloride (CID 161207866) is 1-aminoethylideneazanium;carbon dioxide;4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;4,4-diethoxy-2-ethylbutanenitrile;methane;4-methoxy-N-methylaniline;N-(4-methoxyphenyl)-N,2-dimethyl-7H-pyrrolo[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;carbon dioxide;4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;4,4-diethoxy-2-ethylbutanenitrile;methane;4-methoxy-N-methylaniline;N-(4-methoxyphenyl)-N,2-dimethyl-7H-pyrrolo[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;carbon dioxide;4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;4,4-diethoxy-2-ethylbutanenitrile;methane;4-methoxy-N-methylaniline;N-(4-methoxyphenyl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;phosphoryl trichloride;chloride is C.CC(N)=[NH2+].CCOC(CC(C#N)CC)OCC.CNc1ccc(OC)cc1.COc1ccc(N(C)c2nc(C)nc3[nH]ccc23)cc1.Cc1nc(Cl)c2cc[nH]c2n1.Cc1nc2[nH]ccc2c(=O)[nH]1.O=C=O.O=P(Cl)(Cl)Cl.[Cl-].

What is the InChIKey of 1-aminoethylideneazanium;carbon dioxide;4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;4,4-diethoxy-2-ethylbutanenitrile;methane;4-methoxy-N-methylaniline;N-(4-methoxyphenyl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;phosphoryl trichloride;chloride?

The InChIKey is GMFFQVVEUHLSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O.C10H19NO2.C8H11NO.C7H6ClN3.C7H7N3O.C2H6N2.CO2.CH4.Cl3OP.ClH/c1-10-17-14-13(8-9-16-14)15(18-10)19(2)11-4-6-12(20-3)7-5-11;1-4-9(8-11)7-10(12-5-2)13-6-3;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;1-2(3)4;2-1-3;;1-5(2,3)4;/h4-9H,1-3H3,(H,16,17,18);9-10H,4-7H2,1-3H3;3-6,9H,1-2H3;2-3H,1H3,(H,9,10,11);2-3H,1H3,(H2,8,9,10,11);1H3,(H3,3,4);;1H4;;1H.

What are the key properties of 1-aminoethylideneazanium;carbon dioxide;4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;4,4-diethoxy-2-ethylbutanenitrile;methane;4-methoxy-N-methylaniline;N-(4-methoxyphenyl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;phosphoryl trichloride;chloride?

1-aminoethylideneazanium;carbon dioxide;4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;4,4-diethoxy-2-ethylbutanenitrile;methane;4-methoxy-N-methylaniline;N-(4-methoxyphenyl)-N,2-dimethyl-7H-pyrrolo[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 1215.45 g/mol, XLogP of 7.57, 12 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-aminoethylideneazanium;carbon dioxide;4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;4,4-diethoxy-2-ethylbutanenitrile;methane;4-methoxy-N-methylaniline;N-(4-methoxyphenyl)-N,2-dimethyl-7H-pyrrolo[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 161207866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).