2-amino-4-[2-(4-chlorophenyl)-1H-indol-3-yl]-6-oxo-1H-pyrimidine-5-carbonitrile

C19H12ClN5O — CID 139220923

IUPAC2-amino-4-[2-(4-chlorophenyl)-1H-indol-3-yl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)nc(N)[nH]c1=O
InChIInChI=1S/C19H12ClN5O/c20-11-7-5-10(6-8-11)16-15(12-3-1-2-4-14(12)23-16)17-13(9-21)18(26)25-19(22)24-17/h1-8,23H,(H3,22,24,25,26)
InChIKeyVQTUVRVQYCKOOL-UHFFFAOYSA-N
MW361.79 g/mol
LogP3.69
Rot. Bonds2

About 2-amino-4-[2-(4-chlorophenyl)-1H-indol-3-yl]-6-oxo-1H-pyrimidine-5-carbonitrile

2-amino-4-[2-(4-chlorophenyl)-1H-indol-3-yl]-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 139220923) has the molecular formula C19H12ClN5O and a molecular weight of 361.79 g/mol. Its IUPAC name is 2-amino-4-[2-(4-chlorophenyl)-1H-indol-3-yl]-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[2-(4-chlorophenyl)-1H-indol-3-yl]-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID139220923
Molecular FormulaC19H12ClN5O
Molecular Weight361.79 g/mol
Exact Mass361.07
IUPAC Name2-amino-4-[2-(4-chlorophenyl)-1H-indol-3-yl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)nc(N)[nH]c1=O
InChIInChI=1S/C19H12ClN5O/c20-11-7-5-10(6-8-11)16-15(12-3-1-2-4-14(12)23-16)17-13(9-21)18(26)25-19(22)24-17/h1-8,23H,(H3,22,24,25,26)
InChIKeyVQTUVRVQYCKOOL-UHFFFAOYSA-N
XLogP3.69
TPSA111.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.79
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorophenyl)-2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 165415908
4-[2-amino-6-[2-(4-chlorophenyl)-1H-indol-3-yl]pyrimidin-4-yl]phenol
CID 154926505
4-(4-chlorophenyl)-2-methyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 139921187
2-amino-4-oxo-6-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 135566498
2-(4-chlorophenyl)-3-(4-methoxyphenyl)-1H-indole
CID 71517931
2-(4-chlorophenyl)-5-(2-phenyl-1H-indol-3-yl)-1,3,4-oxadiazole
CID 136746094
4-(4-ethylphenyl)-2-oxo-1H-quinoline-3-carbonitrile
CID 126544781
4-[3-(3,4-dichlorophenyl)-4-oxo-1H-quinolin-2-yl]benzonitrile
CID 122395916
5-chloro-2-phenyl-1H-indole-3-carbonitrile
CID 22083583
2-amino-4-(4-chlorophenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 3898306
4-(4-chlorophenyl)-2-oxo-1,5-dihydroindeno[1,2-b]pyridine-3-carbonitrile
CID 13005069
4-(4-chlorophenyl)-7-hydroxy-2-oxo-1H-quinoline-3-carbonitrile
CID 11369958

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-(4-chlorophenyl)-1H-indol-3-yl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[2-(4-chlorophenyl)-1H-indol-3-yl]-6-oxo-1H-pyrimidine-5-carbonitrile (CID 139220923) is 2-amino-4-[2-(4-chlorophenyl)-1H-indol-3-yl]-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[2-(4-chlorophenyl)-1H-indol-3-yl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[2-(4-chlorophenyl)-1H-indol-3-yl]-6-oxo-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)nc(N)[nH]c1=O.
What is the InChIKey of 2-amino-4-[2-(4-chlorophenyl)-1H-indol-3-yl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is VQTUVRVQYCKOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN5O/c20-11-7-5-10(6-8-11)16-15(12-3-1-2-4-14(12)23-16)17-13(9-21)18(26)25-19(22)24-17/h1-8,23H,(H3,22,24,25,26).
What are the key properties of 2-amino-4-[2-(4-chlorophenyl)-1H-indol-3-yl]-6-oxo-1H-pyrimidine-5-carbonitrile?
2-amino-4-[2-(4-chlorophenyl)-1H-indol-3-yl]-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 361.79 g/mol, XLogP of 3.69, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-(4-chlorophenyl)-1H-indol-3-yl]-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 139220923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).