2-methyl-4-oxo-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile

C18H16N4O — CID 164622485

IUPAC2-methyl-4-oxo-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
SMILESCc1nc2c(C#N)c3n(c2c(=O)n1-c1ccccc1)CCCC3
InChIInChI=1S/C18H16N4O/c1-12-20-16-14(11-19)15-9-5-6-10-21(15)17(16)18(23)22(12)13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-10H2,1H3
InChIKeyJVFVSDAEZOGNHS-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.70
Rot. Bonds1

About 2-methyl-4-oxo-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile

2-methyl-4-oxo-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile (PubChem CID 164622485) has the molecular formula C18H16N4O and a molecular weight of 304.35 g/mol. Its IUPAC name is 2-methyl-4-oxo-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile.

Molecular Properties

Compound Name2-methyl-4-oxo-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
PubChem CID164622485
Molecular FormulaC18H16N4O
Molecular Weight304.35 g/mol
Exact Mass304.13
IUPAC Name2-methyl-4-oxo-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
SMILESCc1nc2c(C#N)c3n(c2c(=O)n1-c1ccccc1)CCCC3
InChIInChI=1S/C18H16N4O/c1-12-20-16-14(11-19)15-9-5-6-10-21(15)17(16)18(23)22(12)13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-10H2,1H3
InChIKeyJVFVSDAEZOGNHS-UHFFFAOYSA-N
XLogP2.70
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[6-[(3R)-3-amino-3-ethylpiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile
CID 56658248
3-[(4-Fluorophenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indol-4-one
CID 1834196
8-Fluoro-5-methyl-3-(pyridin-2-ylmethyl)pyrimido[5,4-b]indol-4-one
CID 1854647
3-(4-Fluoro-benzyl)-5-methyl-3,5-dihydro-pyrimido[5,4-b]indol-4-one
CID 1868403
3-(3-(dimethylamino)propyl)-6-methyl-4-oxo-5-phenyl-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 660048
6-methyl-4-oxo-5-phenyl-3-(pyridin-2-ylmethyl)-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 947944
3-(cyanomethyl)-6-methyl-4-oxo-5-phenyl-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 948293
2-[[6-[(3R)-3-amino-3-methylpiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile
CID 44123747
6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 57391803
6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 57395273
Pyrimido[4,5-b]indolizine-10-carbonitrile, 1,4,6,7,8,9-hexahydro-4-oxo-
CID 135449211
2-amino-5-benzyl-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 135749905

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-oxo-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
The IUPAC name of 2-methyl-4-oxo-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile (CID 164622485) is 2-methyl-4-oxo-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile.
What is the SMILES notation for 2-methyl-4-oxo-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
The canonical SMILES for 2-methyl-4-oxo-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile is Cc1nc2c(C#N)c3n(c2c(=O)n1-c1ccccc1)CCCC3.
What is the InChIKey of 2-methyl-4-oxo-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
The InChIKey is JVFVSDAEZOGNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O/c1-12-20-16-14(11-19)15-9-5-6-10-21(15)17(16)18(23)22(12)13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-10H2,1H3.
What are the key properties of 2-methyl-4-oxo-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
2-methyl-4-oxo-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile has a molecular weight of 304.35 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-oxo-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile is sourced from PubChem (CID 164622485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).