N-[1-[(4-bromophenyl)methyl]-3-cyanoindol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide

C21H14BrN5O2 — CID 156780193

IUPACN-[1-[(4-bromophenyl)methyl]-3-cyanoindol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESN#Cc1cn(Cc2ccc(Br)cc2)c2ccc(NC(=O)c3cc(=O)[nH]cn3)cc12
InChIInChI=1S/C21H14BrN5O2/c22-15-3-1-13(2-4-15)10-27-11-14(9-23)17-7-16(5-6-19(17)27)26-21(29)18-8-20(28)25-12-24-18/h1-8,11-12H,10H2,(H,26,29)(H,24,25,28)
InChIKeyFZGSOLJGDAITGB-UHFFFAOYSA-N
MW448.28 g/mol
LogP3.66
Rot. Bonds4

About N-[1-[(4-bromophenyl)methyl]-3-cyanoindol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide

N-[1-[(4-bromophenyl)methyl]-3-cyanoindol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 156780193) has the molecular formula C21H14BrN5O2 and a molecular weight of 448.28 g/mol. Its IUPAC name is N-[1-[(4-bromophenyl)methyl]-3-cyanoindol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-bromophenyl)methyl]-3-cyanoindol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID156780193
Molecular FormulaC21H14BrN5O2
Molecular Weight448.28 g/mol
Exact Mass447.03
IUPAC NameN-[1-[(4-bromophenyl)methyl]-3-cyanoindol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESN#Cc1cn(Cc2ccc(Br)cc2)c2ccc(NC(=O)c3cc(=O)[nH]cn3)cc12
InChIInChI=1S/C21H14BrN5O2/c22-15-3-1-13(2-4-15)10-27-11-14(9-23)17-7-16(5-6-19(17)27)26-21(29)18-8-20(28)25-12-24-18/h1-8,11-12H,10H2,(H,26,29)(H,24,25,28)
InChIKeyFZGSOLJGDAITGB-UHFFFAOYSA-N
XLogP3.66
TPSA103.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.28
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[1-[(4-bromophenyl)methyl]-3-cyanoindol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-cyano-1-prop-2-enylindol-5-yl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 156780173
N-(3-cyano-1-prop-2-ynylindol-5-yl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 156780175
N-[3-cyano-1-(cyclopropylmethyl)indol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 156780176
N-[3-cyano-1-(2-methylpropyl)indol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 156780179
N-[3-cyano-1-(3-methylbutyl)indol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 156780181
N-[3-cyano-1-[(2-fluorophenyl)methyl]indol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 156780184
N-(3-cyano-1-methylindol-5-yl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 156780186
N-(3-cyano-1-propan-2-ylindol-5-yl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 156780190
N-[3-cyano-1-(3-methylbut-2-enyl)indol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 156780191
N-[1-[(2-chlorophenyl)methyl]-3-cyanoindol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 156780194
N-(3-cyano-1-cyclopentylindol-5-yl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 156780197
N-[3-cyano-1-(cyclohexylmethyl)indol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 156780198

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-bromophenyl)methyl]-3-cyanoindol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[1-[(4-bromophenyl)methyl]-3-cyanoindol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide (CID 156780193) is N-[1-[(4-bromophenyl)methyl]-3-cyanoindol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[1-[(4-bromophenyl)methyl]-3-cyanoindol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[1-[(4-bromophenyl)methyl]-3-cyanoindol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide is N#Cc1cn(Cc2ccc(Br)cc2)c2ccc(NC(=O)c3cc(=O)[nH]cn3)cc12.
What is the InChIKey of N-[1-[(4-bromophenyl)methyl]-3-cyanoindol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is FZGSOLJGDAITGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrN5O2/c22-15-3-1-13(2-4-15)10-27-11-14(9-23)17-7-16(5-6-19(17)27)26-21(29)18-8-20(28)25-12-24-18/h1-8,11-12H,10H2,(H,26,29)(H,24,25,28).
What are the key properties of N-[1-[(4-bromophenyl)methyl]-3-cyanoindol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide?
N-[1-[(4-bromophenyl)methyl]-3-cyanoindol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 448.28 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-bromophenyl)methyl]-3-cyanoindol-5-yl]-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 156780193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).