1-(6-aminopyrimidin-4-yl)ethanone;(2,6-dimethoxy-4-methylphenyl)methanamine;ethyl 6-aminopyrimidine-4-carboxylate;ethyl 6-chloropyrimidine-4-carboxylate;ethyl 6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate

C47H59ClN12O11 — CID 162181202

IUPAC1-(6-aminopyrimidin-4-yl)ethanone;(2,6-dimethoxy-4-methylphenyl)methanamine;ethyl 6-aminopyrimidine-4-carboxylate;ethyl 6-chloropyrimidine-4-carboxylate;ethyl 6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate
SMILESCC(=O)c1cc(N)ncn1.CCOC(=O)c1cc(Cl)ncn1.CCOC(=O)c1cc(N)ncn1.CCOC(=O)c1cc(NCc2c(OC)cc(C)cc2OC)ncn1.COc1cc(C)cc(OC)c1CN
InChIInChI=1S/C17H21N3O4.C10H15NO2.C7H7ClN2O2.C7H9N3O2.C6H7N3O/c1-5-24-17(21)13-8-16(20-10-19-13)18-9-12-14(22-3)6-11(2)7-15(12)23-4;1-7-4-9(12-2)8(6-11)10(5-7)13-3;2*1-2-12-7(11)5-3-6(8)10-4-9-5;1-4(10)5-2-6(7)9-3-8-5/h6-8,10H,5,9H2,1-4H3,(H,18,19,20);4-5H,6,11H2,1-3H3;3-4H,2H2,1H3;3-4H,2H2,1H3,(H2,8,9,10);2-3H,1H3,(H2,7,8,9)
InChIKeyZPAUXRMEYIPEMP-UHFFFAOYSA-N
MW1003.51 g/mol
LogP5.87
Rot. Bonds15

About 1-(6-aminopyrimidin-4-yl)ethanone;(2,6-dimethoxy-4-methylphenyl)methanamine;ethyl 6-aminopyrimidine-4-carboxylate;ethyl 6-chloropyrimidine-4-carboxylate;ethyl 6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate

1-(6-aminopyrimidin-4-yl)ethanone;(2,6-dimethoxy-4-methylphenyl)methanamine;ethyl 6-aminopyrimidine-4-carboxylate;ethyl 6-chloropyrimidine-4-carboxylate;ethyl 6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate (PubChem CID 162181202) has the molecular formula C47H59ClN12O11 and a molecular weight of 1003.51 g/mol. Its IUPAC name is 1-(6-aminopyrimidin-4-yl)ethanone;(2,6-dimethoxy-4-methylphenyl)methanamine;ethyl 6-aminopyrimidine-4-carboxylate;ethyl 6-chloropyrimidine-4-carboxylate;ethyl 6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate.

Molecular Properties

Compound Name1-(6-aminopyrimidin-4-yl)ethanone;(2,6-dimethoxy-4-methylphenyl)methanamine;ethyl 6-aminopyrimidine-4-carboxylate;ethyl 6-chloropyrimidine-4-carboxylate;ethyl 6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate
PubChem CID162181202
Molecular FormulaC47H59ClN12O11
Molecular Weight1003.51 g/mol
Exact Mass1002.41
IUPAC Name1-(6-aminopyrimidin-4-yl)ethanone;(2,6-dimethoxy-4-methylphenyl)methanamine;ethyl 6-aminopyrimidine-4-carboxylate;ethyl 6-chloropyrimidine-4-carboxylate;ethyl 6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate
SMILESCC(=O)c1cc(N)ncn1.CCOC(=O)c1cc(Cl)ncn1.CCOC(=O)c1cc(N)ncn1.CCOC(=O)c1cc(NCc2c(OC)cc(C)cc2OC)ncn1.COc1cc(C)cc(OC)c1CN
InChIInChI=1S/C17H21N3O4.C10H15NO2.C7H7ClN2O2.C7H9N3O2.C6H7N3O/c1-5-24-17(21)13-8-16(20-10-19-13)18-9-12-14(22-3)6-11(2)7-15(12)23-4;1-7-4-9(12-2)8(6-11)10(5-7)13-3;2*1-2-12-7(11)5-3-6(8)10-4-9-5;1-4(10)5-2-6(7)9-3-8-5/h6-8,10H,5,9H2,1-4H3,(H,18,19,20);4-5H,6,11H2,1-3H3;3-4H,2H2,1H3;3-4H,2H2,1H3,(H2,8,9,10);2-3H,1H3,(H2,7,8,9)
InChIKeyZPAUXRMEYIPEMP-UHFFFAOYSA-N
XLogP5.87
TPSA326.10 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds15
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001003.51
LogP ≤ 55.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-aminopyrimidin-4-yl)ethanone;(2,6-dimethoxy-4-methylphenyl)methanamine;ethyl 6-aminopyrimidine-4-carboxylate;ethyl 6-chloropyrimidine-4-carboxylate;ethyl 6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate?
The IUPAC name of 1-(6-aminopyrimidin-4-yl)ethanone;(2,6-dimethoxy-4-methylphenyl)methanamine;ethyl 6-aminopyrimidine-4-carboxylate;ethyl 6-chloropyrimidine-4-carboxylate;ethyl 6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate (CID 162181202) is 1-(6-aminopyrimidin-4-yl)ethanone;(2,6-dimethoxy-4-methylphenyl)methanamine;ethyl 6-aminopyrimidine-4-carboxylate;ethyl 6-chloropyrimidine-4-carboxylate;ethyl 6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate.
What is the SMILES notation for 1-(6-aminopyrimidin-4-yl)ethanone;(2,6-dimethoxy-4-methylphenyl)methanamine;ethyl 6-aminopyrimidine-4-carboxylate;ethyl 6-chloropyrimidine-4-carboxylate;ethyl 6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate?
The canonical SMILES for 1-(6-aminopyrimidin-4-yl)ethanone;(2,6-dimethoxy-4-methylphenyl)methanamine;ethyl 6-aminopyrimidine-4-carboxylate;ethyl 6-chloropyrimidine-4-carboxylate;ethyl 6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate is CC(=O)c1cc(N)ncn1.CCOC(=O)c1cc(Cl)ncn1.CCOC(=O)c1cc(N)ncn1.CCOC(=O)c1cc(NCc2c(OC)cc(C)cc2OC)ncn1.COc1cc(C)cc(OC)c1CN.
What is the InChIKey of 1-(6-aminopyrimidin-4-yl)ethanone;(2,6-dimethoxy-4-methylphenyl)methanamine;ethyl 6-aminopyrimidine-4-carboxylate;ethyl 6-chloropyrimidine-4-carboxylate;ethyl 6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate?
The InChIKey is ZPAUXRMEYIPEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4.C10H15NO2.C7H7ClN2O2.C7H9N3O2.C6H7N3O/c1-5-24-17(21)13-8-16(20-10-19-13)18-9-12-14(22-3)6-11(2)7-15(12)23-4;1-7-4-9(12-2)8(6-11)10(5-7)13-3;2*1-2-12-7(11)5-3-6(8)10-4-9-5;1-4(10)5-2-6(7)9-3-8-5/h6-8,10H,5,9H2,1-4H3,(H,18,19,20);4-5H,6,11H2,1-3H3;3-4H,2H2,1H3;3-4H,2H2,1H3,(H2,8,9,10);2-3H,1H3,(H2,7,8,9).
What are the key properties of 1-(6-aminopyrimidin-4-yl)ethanone;(2,6-dimethoxy-4-methylphenyl)methanamine;ethyl 6-aminopyrimidine-4-carboxylate;ethyl 6-chloropyrimidine-4-carboxylate;ethyl 6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate?
1-(6-aminopyrimidin-4-yl)ethanone;(2,6-dimethoxy-4-methylphenyl)methanamine;ethyl 6-aminopyrimidine-4-carboxylate;ethyl 6-chloropyrimidine-4-carboxylate;ethyl 6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate has a molecular weight of 1003.51 g/mol, XLogP of 5.87, 15 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-aminopyrimidin-4-yl)ethanone;(2,6-dimethoxy-4-methylphenyl)methanamine;ethyl 6-aminopyrimidine-4-carboxylate;ethyl 6-chloropyrimidine-4-carboxylate;ethyl 6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate is sourced from PubChem (CID 162181202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).