2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(4-methylphenyl)methyl]acetamide

C27H24N4O2 — CID 53025966

IUPAC2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)Cn2c3ccccc3c3ncn(Cc4ccccc4)c(=O)c32)cc1
InChIInChI=1S/C27H24N4O2/c1-19-11-13-20(14-12-19)15-28-24(32)17-31-23-10-6-5-9-22(23)25-26(31)27(33)30(18-29-25)16-21-7-3-2-4-8-21/h2-14,18H,15-17H2,1H3,(H,28,32)
InChIKeyYXUUYRXTZHPKSN-UHFFFAOYSA-N
MW436.52 g/mol
LogP4.02
Rot. Bonds6

About 2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(4-methylphenyl)methyl]acetamide

2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 53025966) has the molecular formula C27H24N4O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is 2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(4-methylphenyl)methyl]acetamide
PubChem CID53025966
Molecular FormulaC27H24N4O2
Molecular Weight436.52 g/mol
Exact Mass436.19
IUPAC Name2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)Cn2c3ccccc3c3ncn(Cc4ccccc4)c(=O)c32)cc1
InChIInChI=1S/C27H24N4O2/c1-19-11-13-20(14-12-19)15-28-24(32)17-31-23-10-6-5-9-22(23)25-26(31)27(33)30(18-29-25)16-21-7-3-2-4-8-21/h2-14,18H,15-17H2,1H3,(H,28,32)
InChIKeyYXUUYRXTZHPKSN-UHFFFAOYSA-N
XLogP4.02
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)acetamide
CID 53026088
2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(2-chloro-4-methylphenyl)acetamide
CID 53025985
2-[3-[(4-methoxyphenyl)methyl]-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 53026273
N-benzyl-2-[8-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide
CID 50830621
2-(3-benzyl-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(furan-2-ylmethyl)acetamide
CID 27371851
N-[(2-chlorophenyl)methyl]-2-[3-[(4-methoxyphenyl)methyl]-4-oxopyrimido[5,4-b]indol-5-yl]acetamide
CID 53025990
2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(3,4-dimethoxyphenyl)acetamide
CID 27444693
2-(3-benzyl-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(3-chloro-4-fluorophenyl)acetamide
CID 53026236
2-(4-benzyl-2,3-dioxopyrazin-1-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 6625783
2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(2,3-dimethoxyphenyl)methyl]acetamide
CID 53026122
3-[(4-fluorophenyl)methyl]-5-[(3-methylphenyl)methyl]pyrimido[5,4-b]indol-4-one
CID 53026390
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 53043926

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(4-methylphenyl)methyl]acetamide (CID 53025966) is 2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)Cn2c3ccccc3c3ncn(Cc4ccccc4)c(=O)c32)cc1.
What is the InChIKey of 2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is YXUUYRXTZHPKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2/c1-19-11-13-20(14-12-19)15-28-24(32)17-31-23-10-6-5-9-22(23)25-26(31)27(33)30(18-29-25)16-21-7-3-2-4-8-21/h2-14,18H,15-17H2,1H3,(H,28,32).
What are the key properties of 2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(4-methylphenyl)methyl]acetamide?
2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 436.52 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 53025966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).