N-benzyl-4-[[1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide

C33H33N5O4 — CID 15995771

IUPACN-benzyl-4-[[1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide
SMILESCc1cccc2nc(Cn3c(=O)n(C[C@H]4CC[C@@H](C(=O)NCc5ccccc5)CC4)c(=O)c4ccccc43)cc(=O)n12
InChIInChI=1S/C33H33N5O4/c1-22-8-7-13-29-35-26(18-30(39)38(22)29)21-36-28-12-6-5-11-27(28)32(41)37(33(36)42)20-24-14-16-25(17-15-24)31(40)34-19-23-9-3-2-4-10-23/h2-13,18,24-25H,14-17,19-21H2,1H3,(H,34,40)/t24-,25+
InChIKeyOYXCGADJIIHPMV-PLQXJYEYSA-N
MW563.66 g/mol
LogP3.65
Rot. Bonds7

About N-benzyl-4-[[1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide

N-benzyl-4-[[1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide (PubChem CID 15995771) has the molecular formula C33H33N5O4 and a molecular weight of 563.66 g/mol. Its IUPAC name is N-benzyl-4-[[1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[[1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide
PubChem CID15995771
Molecular FormulaC33H33N5O4
Molecular Weight563.66 g/mol
Exact Mass563.25
IUPAC NameN-benzyl-4-[[1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide
SMILESCc1cccc2nc(Cn3c(=O)n(C[C@H]4CC[C@@H](C(=O)NCc5ccccc5)CC4)c(=O)c4ccccc43)cc(=O)n12
InChIInChI=1S/C33H33N5O4/c1-22-8-7-13-29-35-26(18-30(39)38(22)29)21-36-28-12-6-5-11-27(28)32(41)37(33(36)42)20-24-14-16-25(17-15-24)31(40)34-19-23-9-3-2-4-10-23/h2-13,18,24-25H,14-17,19-21H2,1H3,(H,34,40)/t24-,25+
InChIKeyOYXCGADJIIHPMV-PLQXJYEYSA-N
XLogP3.65
TPSA107.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.66
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-benzyl-4-[[1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide with MolForge

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Related Compounds

4(3H)-Quinazolinone, 2-((4-phenyl-1-piperazinyl)methyl)-
CID 135399488
Pelanserin
CID 65435
N-[(3-{4-[(2,5-dioxoimidazolidin-4-yl)acetyl]piperazin-1-yl}phenyl)methyl]-4-oxo-3,4-dihydroquinazoline-2-carboxamide
CID 136054498
Otaplimastat
CID 44229378
3-[2-(2-oxo-1-imidazolidinyl)ethyl]-2-phenyl-2,3-dihydro-4(1H)-quinazolinone
CID 2813225
2-(4-Methylphenyl)-3-[2-(2-oxoimidazolidin-1-yl)ethyl]-1,2-dihydroquinazolin-4-one
CID 2815279
N-Cyclohexyl-2-(3-ethyl-2,4-dioxo-3,4-dihydro-2H-quinazolin-1-yl)-acetamide
CID 6502162
2-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135429226
2-(1-{[(3-Ethylphenyl)carbamoyl]methyl}-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-YL)-N-(2-phenylethyl)acetamide
CID 2134312
N-[2-(2-methylpiperidin-1-yl)ethyl]-2,4-dioxo-3-(2-phenylethyl)-1,2,3,4-tetrahydroquinazoline-7-carboxamide
CID 3243419
4-[1-(2-amino-2-oxoethyl)-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl]-N-(1-benzylpiperidin-4-yl)butanamide
CID 3243671
4-(2,4-dioxo-1H-quinazolin-3-yl)-N-[(4-methylphenyl)methyl]butanamide
CID 3243955

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[[1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-benzyl-4-[[1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide (CID 15995771) is N-benzyl-4-[[1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-benzyl-4-[[1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-benzyl-4-[[1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide is Cc1cccc2nc(Cn3c(=O)n(C[C@H]4CC[C@@H](C(=O)NCc5ccccc5)CC4)c(=O)c4ccccc43)cc(=O)n12.
What is the InChIKey of N-benzyl-4-[[1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide?
The InChIKey is OYXCGADJIIHPMV-PLQXJYEYSA-N. The full InChI is InChI=1S/C33H33N5O4/c1-22-8-7-13-29-35-26(18-30(39)38(22)29)21-36-28-12-6-5-11-27(28)32(41)37(33(36)42)20-24-14-16-25(17-15-24)31(40)34-19-23-9-3-2-4-10-23/h2-13,18,24-25H,14-17,19-21H2,1H3,(H,34,40)/t24-,25+.
What are the key properties of N-benzyl-4-[[1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide?
N-benzyl-4-[[1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide has a molecular weight of 563.66 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[[1-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 15995771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).