2-[5-(3-chlorophenyl)-6-(1,3-dihydroisoindol-2-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile

C24H20ClN7O2 — CID 176510588

IUPAC2-[5-(3-chlorophenyl)-6-(1,3-dihydroisoindol-2-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESCn1cnc(Cn2c(=O)c(-c3cccc(Cl)c3)c(N3Cc4ccccc4C3)n(CC#N)c2=O)n1
InChIInChI=1S/C24H20ClN7O2/c1-29-15-27-20(28-29)14-32-23(33)21(16-7-4-8-19(25)11-16)22(31(10-9-26)24(32)34)30-12-17-5-2-3-6-18(17)13-30/h2-8,11,15H,10,12-14H2,1H3
InChIKeyOLAPLWUFQSBYPA-UHFFFAOYSA-N
MW473.92 g/mol
LogP2.55
Rot. Bonds5

About 2-[5-(3-chlorophenyl)-6-(1,3-dihydroisoindol-2-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile

2-[5-(3-chlorophenyl)-6-(1,3-dihydroisoindol-2-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile (PubChem CID 176510588) has the molecular formula C24H20ClN7O2 and a molecular weight of 473.92 g/mol. Its IUPAC name is 2-[5-(3-chlorophenyl)-6-(1,3-dihydroisoindol-2-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(3-chlorophenyl)-6-(1,3-dihydroisoindol-2-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile
PubChem CID176510588
Molecular FormulaC24H20ClN7O2
Molecular Weight473.92 g/mol
Exact Mass473.14
IUPAC Name2-[5-(3-chlorophenyl)-6-(1,3-dihydroisoindol-2-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile
SMILESCn1cnc(Cn2c(=O)c(-c3cccc(Cl)c3)c(N3Cc4ccccc4C3)n(CC#N)c2=O)n1
InChIInChI=1S/C24H20ClN7O2/c1-29-15-27-20(28-29)14-32-23(33)21(16-7-4-8-19(25)11-16)22(31(10-9-26)24(32)34)30-12-17-5-2-3-6-18(17)13-30/h2-8,11,15H,10,12-14H2,1H3
InChIKeyOLAPLWUFQSBYPA-UHFFFAOYSA-N
XLogP2.55
TPSA101.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.92
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chlorophenyl)-6-(1,3-dihydroisoindol-2-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile?
The IUPAC name of 2-[5-(3-chlorophenyl)-6-(1,3-dihydroisoindol-2-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile (CID 176510588) is 2-[5-(3-chlorophenyl)-6-(1,3-dihydroisoindol-2-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[5-(3-chlorophenyl)-6-(1,3-dihydroisoindol-2-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile?
The canonical SMILES for 2-[5-(3-chlorophenyl)-6-(1,3-dihydroisoindol-2-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile is Cn1cnc(Cn2c(=O)c(-c3cccc(Cl)c3)c(N3Cc4ccccc4C3)n(CC#N)c2=O)n1.
What is the InChIKey of 2-[5-(3-chlorophenyl)-6-(1,3-dihydroisoindol-2-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile?
The InChIKey is OLAPLWUFQSBYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN7O2/c1-29-15-27-20(28-29)14-32-23(33)21(16-7-4-8-19(25)11-16)22(31(10-9-26)24(32)34)30-12-17-5-2-3-6-18(17)13-30/h2-8,11,15H,10,12-14H2,1H3.
What are the key properties of 2-[5-(3-chlorophenyl)-6-(1,3-dihydroisoindol-2-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile?
2-[5-(3-chlorophenyl)-6-(1,3-dihydroisoindol-2-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile has a molecular weight of 473.92 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-chlorophenyl)-6-(1,3-dihydroisoindol-2-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 176510588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).