4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-ethyl-5,6-dimethyl-N-[(1-methylimidazol-2-yl)methyl]pyrimidine-2-carboxamide

C20H31N7O — CID 146101454

IUPAC4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-ethyl-5,6-dimethyl-N-[(1-methylimidazol-2-yl)methyl]pyrimidine-2-carboxamide
SMILESCCN(Cc1nccn1C)C(=O)c1nc(C)c(C)c(N2CC[C@@H](N(C)C)C2)n1
InChIInChI=1S/C20H31N7O/c1-7-26(13-17-21-9-11-25(17)6)20(28)18-22-15(3)14(2)19(23-18)27-10-8-16(12-27)24(4)5/h9,11,16H,7-8,10,12-13H2,1-6H3/t16-/m1/s1
InChIKeyWPATZIVCFXXXKX-MRXNPFEDSA-N
MW385.52 g/mol
LogP1.63
Rot. Bonds6

About 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-ethyl-5,6-dimethyl-N-[(1-methylimidazol-2-yl)methyl]pyrimidine-2-carboxamide

4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-ethyl-5,6-dimethyl-N-[(1-methylimidazol-2-yl)methyl]pyrimidine-2-carboxamide (PubChem CID 146101454) has the molecular formula C20H31N7O and a molecular weight of 385.52 g/mol. Its IUPAC name is 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-ethyl-5,6-dimethyl-N-[(1-methylimidazol-2-yl)methyl]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-ethyl-5,6-dimethyl-N-[(1-methylimidazol-2-yl)methyl]pyrimidine-2-carboxamide
PubChem CID146101454
Molecular FormulaC20H31N7O
Molecular Weight385.52 g/mol
Exact Mass385.26
IUPAC Name4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-ethyl-5,6-dimethyl-N-[(1-methylimidazol-2-yl)methyl]pyrimidine-2-carboxamide
SMILESCCN(Cc1nccn1C)C(=O)c1nc(C)c(C)c(N2CC[C@@H](N(C)C)C2)n1
InChIInChI=1S/C20H31N7O/c1-7-26(13-17-21-9-11-25(17)6)20(28)18-22-15(3)14(2)19(23-18)27-10-8-16(12-27)24(4)5/h9,11,16H,7-8,10,12-13H2,1-6H3/t16-/m1/s1
InChIKeyWPATZIVCFXXXKX-MRXNPFEDSA-N
XLogP1.63
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.52
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-ethyl-5,6-dimethyl-N-[(1-methylimidazol-2-yl)methyl]pyrimidine-2-carboxamide?
The IUPAC name of 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-ethyl-5,6-dimethyl-N-[(1-methylimidazol-2-yl)methyl]pyrimidine-2-carboxamide (CID 146101454) is 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-ethyl-5,6-dimethyl-N-[(1-methylimidazol-2-yl)methyl]pyrimidine-2-carboxamide.
What is the SMILES notation for 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-ethyl-5,6-dimethyl-N-[(1-methylimidazol-2-yl)methyl]pyrimidine-2-carboxamide?
The canonical SMILES for 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-ethyl-5,6-dimethyl-N-[(1-methylimidazol-2-yl)methyl]pyrimidine-2-carboxamide is CCN(Cc1nccn1C)C(=O)c1nc(C)c(C)c(N2CC[C@@H](N(C)C)C2)n1.
What is the InChIKey of 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-ethyl-5,6-dimethyl-N-[(1-methylimidazol-2-yl)methyl]pyrimidine-2-carboxamide?
The InChIKey is WPATZIVCFXXXKX-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H31N7O/c1-7-26(13-17-21-9-11-25(17)6)20(28)18-22-15(3)14(2)19(23-18)27-10-8-16(12-27)24(4)5/h9,11,16H,7-8,10,12-13H2,1-6H3/t16-/m1/s1.
What are the key properties of 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-ethyl-5,6-dimethyl-N-[(1-methylimidazol-2-yl)methyl]pyrimidine-2-carboxamide?
4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-ethyl-5,6-dimethyl-N-[(1-methylimidazol-2-yl)methyl]pyrimidine-2-carboxamide has a molecular weight of 385.52 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-ethyl-5,6-dimethyl-N-[(1-methylimidazol-2-yl)methyl]pyrimidine-2-carboxamide is sourced from PubChem (CID 146101454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).