2-[[(6S)-2,6-dimethyl-2,3,6,7-tetrahydroindol-1-yl]-phenylmethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide

C29H29FN4O3 — CID 142236183

IUPAC2-[[(6S)-2,6-dimethyl-2,3,6,7-tetrahydroindol-1-yl]-phenylmethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCC1CC2=C(C[C@H](C)C=C2)N1C(c1ccccc1)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)[nH]1
InChIInChI=1S/C29H29FN4O3/c1-17-8-11-21-15-18(2)34(23(21)14-17)25(20-6-4-3-5-7-20)27-32-24(26(35)29(37)33-27)28(36)31-16-19-9-12-22(30)13-10-19/h3-13,17-18,25,35H,14-16H2,1-2H3,(H,31,36)(H,32,33,37)/t17-,18?,25?/m1/s1
InChIKeySUTNYQWPFCCHJU-ZEQOPOFZSA-N
MW500.57 g/mol
LogP4.58
Rot. Bonds6

About 2-[[(6S)-2,6-dimethyl-2,3,6,7-tetrahydroindol-1-yl]-phenylmethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide

2-[[(6S)-2,6-dimethyl-2,3,6,7-tetrahydroindol-1-yl]-phenylmethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 142236183) has the molecular formula C29H29FN4O3 and a molecular weight of 500.57 g/mol. Its IUPAC name is 2-[[(6S)-2,6-dimethyl-2,3,6,7-tetrahydroindol-1-yl]-phenylmethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[[(6S)-2,6-dimethyl-2,3,6,7-tetrahydroindol-1-yl]-phenylmethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID142236183
Molecular FormulaC29H29FN4O3
Molecular Weight500.57 g/mol
Exact Mass500.22
IUPAC Name2-[[(6S)-2,6-dimethyl-2,3,6,7-tetrahydroindol-1-yl]-phenylmethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCC1CC2=C(C[C@H](C)C=C2)N1C(c1ccccc1)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)[nH]1
InChIInChI=1S/C29H29FN4O3/c1-17-8-11-21-15-18(2)34(23(21)14-17)25(20-6-4-3-5-7-20)27-32-24(26(35)29(37)33-27)28(36)31-16-19-9-12-22(30)13-10-19/h3-13,17-18,25,35H,14-16H2,1-2H3,(H,31,36)(H,32,33,37)/t17-,18?,25?/m1/s1
InChIKeySUTNYQWPFCCHJU-ZEQOPOFZSA-N
XLogP4.58
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.57
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[(6S)-2,6-dimethyl-2,3,6,7-tetrahydroindol-1-yl]-phenylmethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-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-[(4-fluorophenyl)methyl]-2-[(4-formylpiperazin-1-yl)-phenylmethyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
CID 135602002
N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-2-(1-phenacylpiperidin-2-yl)-1H-pyrimidine-4-carboxamide
CID 135602005
4-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]piperidine-1-carboxylic acid
CID 136658860
2-[1-(dimethylamino)cyclopropyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
CID 135446250
2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]-4-hydroxy-3-oxo-2,4-dihydroquinoline-1-carboxylic acid
CID 136652150
N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 135602033
N-[(4-fluorophenyl)methyl]-5-hydroxy-2-(morpholin-4-ylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 135598712
N-[(2,3-dimethoxyphenyl)methyl]-5-hydroxy-2-[(4-methylpiperazin-1-yl)-phenylmethyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 135601842
2-(1,5-dimethylpyrrolidin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 54677590
2-[2-(diethylamino)propan-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
CID 135598635
N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-2-(piperazine-1-carbonyl)-1H-pyrimidine-4-carboxamide
CID 135602055
2-(1-acetylpiperidin-3-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
CID 135601585

Frequently Asked Questions

What is the IUPAC name of 2-[[(6S)-2,6-dimethyl-2,3,6,7-tetrahydroindol-1-yl]-phenylmethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of 2-[[(6S)-2,6-dimethyl-2,3,6,7-tetrahydroindol-1-yl]-phenylmethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide (CID 142236183) is 2-[[(6S)-2,6-dimethyl-2,3,6,7-tetrahydroindol-1-yl]-phenylmethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[[(6S)-2,6-dimethyl-2,3,6,7-tetrahydroindol-1-yl]-phenylmethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 2-[[(6S)-2,6-dimethyl-2,3,6,7-tetrahydroindol-1-yl]-phenylmethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide is CC1CC2=C(C[C@H](C)C=C2)N1C(c1ccccc1)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)[nH]1.
What is the InChIKey of 2-[[(6S)-2,6-dimethyl-2,3,6,7-tetrahydroindol-1-yl]-phenylmethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is SUTNYQWPFCCHJU-ZEQOPOFZSA-N. The full InChI is InChI=1S/C29H29FN4O3/c1-17-8-11-21-15-18(2)34(23(21)14-17)25(20-6-4-3-5-7-20)27-32-24(26(35)29(37)33-27)28(36)31-16-19-9-12-22(30)13-10-19/h3-13,17-18,25,35H,14-16H2,1-2H3,(H,31,36)(H,32,33,37)/t17-,18?,25?/m1/s1.
What are the key properties of 2-[[(6S)-2,6-dimethyl-2,3,6,7-tetrahydroindol-1-yl]-phenylmethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide?
2-[[(6S)-2,6-dimethyl-2,3,6,7-tetrahydroindol-1-yl]-phenylmethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 500.57 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6S)-2,6-dimethyl-2,3,6,7-tetrahydroindol-1-yl]-phenylmethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 142236183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).