4,6-dimethyl-N-[[3-[[(1-methylimidazol-2-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide

C29H33N7O — CID 20747270

IUPAC4,6-dimethyl-N-[[3-[[(1-methylimidazol-2-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide
SMILESCc1ncnc(C)c1C(=O)NCc1cccc(CN(Cc2nccn2C)C2CCCc3cccnc32)c1
InChIInChI=1S/C29H33N7O/c1-20-27(21(2)34-19-33-20)29(37)32-16-22-7-4-8-23(15-22)17-36(18-26-30-13-14-35(26)3)25-11-5-9-24-10-6-12-31-28(24)25/h4,6-8,10,12-15,19,25H,5,9,11,16-18H2,1-3H3,(H,32,37)
InChIKeyYHQXAJFZNJCWPT-UHFFFAOYSA-N
MW495.63 g/mol
LogP4.23
Rot. Bonds8

About 4,6-dimethyl-N-[[3-[[(1-methylimidazol-2-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide

4,6-dimethyl-N-[[3-[[(1-methylimidazol-2-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide (PubChem CID 20747270) has the molecular formula C29H33N7O and a molecular weight of 495.63 g/mol. Its IUPAC name is 4,6-dimethyl-N-[[3-[[(1-methylimidazol-2-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4,6-dimethyl-N-[[3-[[(1-methylimidazol-2-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide
PubChem CID20747270
Molecular FormulaC29H33N7O
Molecular Weight495.63 g/mol
Exact Mass495.27
IUPAC Name4,6-dimethyl-N-[[3-[[(1-methylimidazol-2-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide
SMILESCc1ncnc(C)c1C(=O)NCc1cccc(CN(Cc2nccn2C)C2CCCc3cccnc32)c1
InChIInChI=1S/C29H33N7O/c1-20-27(21(2)34-19-33-20)29(37)32-16-22-7-4-8-23(15-22)17-36(18-26-30-13-14-35(26)3)25-11-5-9-24-10-6-12-31-28(24)25/h4,6-8,10,12-15,19,25H,5,9,11,16-18H2,1-3H3,(H,32,37)
InChIKeyYHQXAJFZNJCWPT-UHFFFAOYSA-N
XLogP4.23
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-N-[[3-[[(1-methylimidazol-2-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide?
The IUPAC name of 4,6-dimethyl-N-[[3-[[(1-methylimidazol-2-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide (CID 20747270) is 4,6-dimethyl-N-[[3-[[(1-methylimidazol-2-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4,6-dimethyl-N-[[3-[[(1-methylimidazol-2-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 4,6-dimethyl-N-[[3-[[(1-methylimidazol-2-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide is Cc1ncnc(C)c1C(=O)NCc1cccc(CN(Cc2nccn2C)C2CCCc3cccnc32)c1.
What is the InChIKey of 4,6-dimethyl-N-[[3-[[(1-methylimidazol-2-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide?
The InChIKey is YHQXAJFZNJCWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O/c1-20-27(21(2)34-19-33-20)29(37)32-16-22-7-4-8-23(15-22)17-36(18-26-30-13-14-35(26)3)25-11-5-9-24-10-6-12-31-28(24)25/h4,6-8,10,12-15,19,25H,5,9,11,16-18H2,1-3H3,(H,32,37).
What are the key properties of 4,6-dimethyl-N-[[3-[[(1-methylimidazol-2-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide?
4,6-dimethyl-N-[[3-[[(1-methylimidazol-2-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide has a molecular weight of 495.63 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-N-[[3-[[(1-methylimidazol-2-yl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 20747270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).