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

C29H32N6O2 — CID 20747274

IUPAC4,6-dimethyl-N-[[3-[[2-(1,3-oxazol-2-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide
SMILESCc1ncnc(C)c1C(=O)NCc1cccc(CN(CCc2ncco2)C2CCCc3cccnc32)c1
InChIInChI=1S/C29H32N6O2/c1-20-27(21(2)34-19-33-20)29(36)32-17-22-6-3-7-23(16-22)18-35(14-11-26-30-13-15-37-26)25-10-4-8-24-9-5-12-31-28(24)25/h3,5-7,9,12-13,15-16,19,25H,4,8,10-11,14,17-18H2,1-2H3,(H,32,36)
InChIKeyNGJWDASXWJDJAT-UHFFFAOYSA-N
MW496.62 g/mol
LogP4.53
Rot. Bonds9

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

4,6-dimethyl-N-[[3-[[2-(1,3-oxazol-2-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide (PubChem CID 20747274) has the molecular formula C29H32N6O2 and a molecular weight of 496.62 g/mol. Its IUPAC name is 4,6-dimethyl-N-[[3-[[2-(1,3-oxazol-2-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4,6-dimethyl-N-[[3-[[2-(1,3-oxazol-2-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide
PubChem CID20747274
Molecular FormulaC29H32N6O2
Molecular Weight496.62 g/mol
Exact Mass496.26
IUPAC Name4,6-dimethyl-N-[[3-[[2-(1,3-oxazol-2-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide
SMILESCc1ncnc(C)c1C(=O)NCc1cccc(CN(CCc2ncco2)C2CCCc3cccnc32)c1
InChIInChI=1S/C29H32N6O2/c1-20-27(21(2)34-19-33-20)29(36)32-17-22-6-3-7-23(16-22)18-35(14-11-26-30-13-15-37-26)25-10-4-8-24-9-5-12-31-28(24)25/h3,5-7,9,12-13,15-16,19,25H,4,8,10-11,14,17-18H2,1-2H3,(H,32,36)
InChIKeyNGJWDASXWJDJAT-UHFFFAOYSA-N
XLogP4.53
TPSA97.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 54.53
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-[[2-(1,3-oxazol-2-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide?
The IUPAC name of 4,6-dimethyl-N-[[3-[[2-(1,3-oxazol-2-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide (CID 20747274) is 4,6-dimethyl-N-[[3-[[2-(1,3-oxazol-2-yl)ethyl-(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-[[2-(1,3-oxazol-2-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 4,6-dimethyl-N-[[3-[[2-(1,3-oxazol-2-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide is Cc1ncnc(C)c1C(=O)NCc1cccc(CN(CCc2ncco2)C2CCCc3cccnc32)c1.
What is the InChIKey of 4,6-dimethyl-N-[[3-[[2-(1,3-oxazol-2-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide?
The InChIKey is NGJWDASXWJDJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O2/c1-20-27(21(2)34-19-33-20)29(36)32-17-22-6-3-7-23(16-22)18-35(14-11-26-30-13-15-37-26)25-10-4-8-24-9-5-12-31-28(24)25/h3,5-7,9,12-13,15-16,19,25H,4,8,10-11,14,17-18H2,1-2H3,(H,32,36).
What are the key properties of 4,6-dimethyl-N-[[3-[[2-(1,3-oxazol-2-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide?
4,6-dimethyl-N-[[3-[[2-(1,3-oxazol-2-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide has a molecular weight of 496.62 g/mol, XLogP of 4.53, 9 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-[[2-(1,3-oxazol-2-yl)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 20747274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).