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

C18H15ClN4O — CID 164625631

IUPAC3-(4-chlorophenyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
SMILESCc1nc2c(C#N)c3n(c2c(=O)n1-c1ccc(Cl)cc1)CCCC3
InChIInChI=1S/C18H15ClN4O/c1-11-21-16-14(10-20)15-4-2-3-9-22(15)17(16)18(24)23(11)13-7-5-12(19)6-8-13/h5-8H,2-4,9H2,1H3
InChIKeyXBURXSOBRZVSPI-UHFFFAOYSA-N
MW338.80 g/mol
LogP3.36
Rot. Bonds1

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

3-(4-chlorophenyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile (PubChem CID 164625631) has the molecular formula C18H15ClN4O and a molecular weight of 338.80 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
PubChem CID164625631
Molecular FormulaC18H15ClN4O
Molecular Weight338.80 g/mol
Exact Mass338.09
IUPAC Name3-(4-chlorophenyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
SMILESCc1nc2c(C#N)c3n(c2c(=O)n1-c1ccc(Cl)cc1)CCCC3
InChIInChI=1S/C18H15ClN4O/c1-11-21-16-14(10-20)15-4-2-3-9-22(15)17(16)18(24)23(11)13-7-5-12(19)6-8-13/h5-8H,2-4,9H2,1H3
InChIKeyXBURXSOBRZVSPI-UHFFFAOYSA-N
XLogP3.36
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.80
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-5-[(4-chlorophenyl)methyl]-6-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 135749908
3-(3-(dimethylamino)propyl)-6-methyl-4-oxo-5-phenyl-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 660048
3-(cyanomethyl)-6-methyl-4-oxo-5-phenyl-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 948293
3-(2-chlorobenzyl)-4-oxo-4,6,7,8,9,10-hexahydro-3H-pyrimido[4',5':4,5]pyrrolo[1,2-a]azepine-11-carbonitrile
CID 657822
N-(4-chlorophenyl)-1-cyano-2-(propylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 155534995
1-cyano-N-phenyl-2-(propylideneamino)-5,6,7,8-tetrahydroindolizine-3-carboxamide
CID 155553481
3-(4-Chlorophenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
CID 164609041
3-(4-Bromophenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
CID 164615392
2-Methyl-4-oxo-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
CID 164622485
2-(4-fluorophenyl)-3-methyl-1-oxo-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile
CID 164622796
3-(4-Bromophenyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
CID 164625936
4-Oxo-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
CID 164626063

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
The IUPAC name of 3-(4-chlorophenyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile (CID 164625631) is 3-(4-chlorophenyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile.
What is the SMILES notation for 3-(4-chlorophenyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
The canonical SMILES for 3-(4-chlorophenyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile is Cc1nc2c(C#N)c3n(c2c(=O)n1-c1ccc(Cl)cc1)CCCC3.
What is the InChIKey of 3-(4-chlorophenyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
The InChIKey is XBURXSOBRZVSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O/c1-11-21-16-14(10-20)15-4-2-3-9-22(15)17(16)18(24)23(11)13-7-5-12(19)6-8-13/h5-8H,2-4,9H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
3-(4-chlorophenyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile has a molecular weight of 338.80 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile is sourced from PubChem (CID 164625631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).