N-[3-(4,6-dimethoxypyrimidin-2-yl)phenyl]-4-oxo-3-(2-piperidin-1-ylethyl)quinazoline-7-carboxamide

C28H30N6O4 — CID 44523900

IUPACN-[3-(4,6-dimethoxypyrimidin-2-yl)phenyl]-4-oxo-3-(2-piperidin-1-ylethyl)quinazoline-7-carboxamide
SMILESCOc1cc(OC)nc(-c2cccc(NC(=O)c3ccc4c(=O)n(CCN5CCCCC5)cnc4c3)c2)n1
InChIInChI=1S/C28H30N6O4/c1-37-24-17-25(38-2)32-26(31-24)19-7-6-8-21(15-19)30-27(35)20-9-10-22-23(16-20)29-18-34(28(22)36)14-13-33-11-4-3-5-12-33/h6-10,15-18H,3-5,11-14H2,1-2H3,(H,30,35)
InChIKeyDSZHDEXGYOXXOK-UHFFFAOYSA-N
MW514.59 g/mol
LogP3.61
Rot. Bonds8

About N-[3-(4,6-dimethoxypyrimidin-2-yl)phenyl]-4-oxo-3-(2-piperidin-1-ylethyl)quinazoline-7-carboxamide

N-[3-(4,6-dimethoxypyrimidin-2-yl)phenyl]-4-oxo-3-(2-piperidin-1-ylethyl)quinazoline-7-carboxamide (PubChem CID 44523900) has the molecular formula C28H30N6O4 and a molecular weight of 514.59 g/mol. Its IUPAC name is N-[3-(4,6-dimethoxypyrimidin-2-yl)phenyl]-4-oxo-3-(2-piperidin-1-ylethyl)quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[3-(4,6-dimethoxypyrimidin-2-yl)phenyl]-4-oxo-3-(2-piperidin-1-ylethyl)quinazoline-7-carboxamide
PubChem CID44523900
Molecular FormulaC28H30N6O4
Molecular Weight514.59 g/mol
Exact Mass514.23
IUPAC NameN-[3-(4,6-dimethoxypyrimidin-2-yl)phenyl]-4-oxo-3-(2-piperidin-1-ylethyl)quinazoline-7-carboxamide
SMILESCOc1cc(OC)nc(-c2cccc(NC(=O)c3ccc4c(=O)n(CCN5CCCCC5)cnc4c3)c2)n1
InChIInChI=1S/C28H30N6O4/c1-37-24-17-25(38-2)32-26(31-24)19-7-6-8-21(15-19)30-27(35)20-9-10-22-23(16-20)29-18-34(28(22)36)14-13-33-11-4-3-5-12-33/h6-10,15-18H,3-5,11-14H2,1-2H3,(H,30,35)
InChIKeyDSZHDEXGYOXXOK-UHFFFAOYSA-N
XLogP3.61
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.59
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

Orthosulfamuron
CID 11091168
5-Pyrimidinecarboxamide, N-[5-[[[2-fluoro-3-(trifluoromethyl)phenyl]amino]carbonyl]-2-methylphenyl]-4-methoxy-2-[[4-(4-methyl-1-piperazinyl)phenyl]amino]-
CID 24882476
N-[5-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-4-methoxy-2-(4-piperazin-4-ium-1-ylanilino)pyrimidine-5-carboxamide
CID 44629625
N-(2-aminophenyl)-4-[[(4,6-dimethoxypyrimidin-2-yl)amino]methyl]benzamide
CID 20786069
N-(2-aminophenyl)-4-[[(6-methoxypyrimidin-4-yl)amino]methyl]benzamide
CID 22478730
4-methoxy-2-(methylamino)-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide
CID 44454538
4-methoxy-N-[2-methyl-5-[[2-methyl-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidine-5-carboxamide
CID 44454678
4-methoxy-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-(2-morpholin-4-ylethylamino)pyrimidine-5-carboxamide
CID 44454702
4-methoxy-2-[(1-methylpiperidin-4-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide
CID 44454703
N-[5-({[2-fluoro-3-(trifluoromethyl)phenyl]amino}carbonyl)-2-methylphenyl]-4-methoxy-2-[(4-piperazin-1-ylphenyl)amino]pyrimidine-5-carboxamide
CID 23627200
3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]-N,N-dimethylbenzamide
CID 134692036
1-benzoyl-N-[(4,6-dimethoxypyrimidin-2-yl)-phenylmethyl]piperidine-4-carboxamide
CID 172435346

Frequently Asked Questions

What is the IUPAC name of N-[3-(4,6-dimethoxypyrimidin-2-yl)phenyl]-4-oxo-3-(2-piperidin-1-ylethyl)quinazoline-7-carboxamide?
The IUPAC name of N-[3-(4,6-dimethoxypyrimidin-2-yl)phenyl]-4-oxo-3-(2-piperidin-1-ylethyl)quinazoline-7-carboxamide (CID 44523900) is N-[3-(4,6-dimethoxypyrimidin-2-yl)phenyl]-4-oxo-3-(2-piperidin-1-ylethyl)quinazoline-7-carboxamide.
What is the SMILES notation for N-[3-(4,6-dimethoxypyrimidin-2-yl)phenyl]-4-oxo-3-(2-piperidin-1-ylethyl)quinazoline-7-carboxamide?
The canonical SMILES for N-[3-(4,6-dimethoxypyrimidin-2-yl)phenyl]-4-oxo-3-(2-piperidin-1-ylethyl)quinazoline-7-carboxamide is COc1cc(OC)nc(-c2cccc(NC(=O)c3ccc4c(=O)n(CCN5CCCCC5)cnc4c3)c2)n1.
What is the InChIKey of N-[3-(4,6-dimethoxypyrimidin-2-yl)phenyl]-4-oxo-3-(2-piperidin-1-ylethyl)quinazoline-7-carboxamide?
The InChIKey is DSZHDEXGYOXXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O4/c1-37-24-17-25(38-2)32-26(31-24)19-7-6-8-21(15-19)30-27(35)20-9-10-22-23(16-20)29-18-34(28(22)36)14-13-33-11-4-3-5-12-33/h6-10,15-18H,3-5,11-14H2,1-2H3,(H,30,35).
What are the key properties of N-[3-(4,6-dimethoxypyrimidin-2-yl)phenyl]-4-oxo-3-(2-piperidin-1-ylethyl)quinazoline-7-carboxamide?
N-[3-(4,6-dimethoxypyrimidin-2-yl)phenyl]-4-oxo-3-(2-piperidin-1-ylethyl)quinazoline-7-carboxamide has a molecular weight of 514.59 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,6-dimethoxypyrimidin-2-yl)phenyl]-4-oxo-3-(2-piperidin-1-ylethyl)quinazoline-7-carboxamide is sourced from PubChem (CID 44523900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).