2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]-4-hydroxy-3-oxo-2,4-dihydroquinoline-1-carboxylic acid

C22H17FN4O7 — CID 136652150

IUPAC2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]-4-hydroxy-3-oxo-2,4-dihydroquinoline-1-carboxylic acid
SMILESO=C(NCc1ccc(F)cc1)c1nc(C2C(=O)C(O)c3ccccc3N2C(=O)O)[nH]c(=O)c1O
InChIInChI=1S/C22H17FN4O7/c23-11-7-5-10(6-8-11)9-24-20(31)14-17(29)21(32)26-19(25-14)15-18(30)16(28)12-3-1-2-4-13(12)27(15)22(33)34/h1-8,15-16,28-29H,9H2,(H,24,31)(H,33,34)(H,25,26,32)
InChIKeyNVGCQMZGWLAAMR-UHFFFAOYSA-N
MW468.40 g/mol
LogP1.39
Rot. Bonds4

About 2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]-4-hydroxy-3-oxo-2,4-dihydroquinoline-1-carboxylic acid

2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]-4-hydroxy-3-oxo-2,4-dihydroquinoline-1-carboxylic acid (PubChem CID 136652150) has the molecular formula C22H17FN4O7 and a molecular weight of 468.40 g/mol. Its IUPAC name is 2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]-4-hydroxy-3-oxo-2,4-dihydroquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]-4-hydroxy-3-oxo-2,4-dihydroquinoline-1-carboxylic acid
PubChem CID136652150
Molecular FormulaC22H17FN4O7
Molecular Weight468.40 g/mol
Exact Mass468.11
IUPAC Name2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]-4-hydroxy-3-oxo-2,4-dihydroquinoline-1-carboxylic acid
SMILESO=C(NCc1ccc(F)cc1)c1nc(C2C(=O)C(O)c3ccccc3N2C(=O)O)[nH]c(=O)c1O
InChIInChI=1S/C22H17FN4O7/c23-11-7-5-10(6-8-11)9-24-20(31)14-17(29)21(32)26-19(25-14)15-18(30)16(28)12-3-1-2-4-13(12)27(15)22(33)34/h1-8,15-16,28-29H,9H2,(H,24,31)(H,33,34)(H,25,26,32)
InChIKeyNVGCQMZGWLAAMR-UHFFFAOYSA-N
XLogP1.39
TPSA172.92 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.40
LogP ≤ 51.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]piperidine-1-carboxylic acid
CID 136658860
N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-2-(1-phenacylpiperidin-2-yl)-1H-pyrimidine-4-carboxamide
CID 135602005
2-[(2S,4R)-1-benzyl-4-phenylmethoxypyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
CID 135601611
2-(1-acetylpiperidin-3-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
CID 135601585
N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-2-(piperazine-1-carbonyl)-1H-pyrimidine-4-carboxamide
CID 135602055
N-[(4-fluorophenyl)methyl]-5-hydroxy-2-(morpholin-4-ylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 135598712
N-[(4-fluorophenyl)methyl]-2-[(4-formylpiperazin-1-yl)-phenylmethyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
CID 135602002
2-[[[2-(dimethylamino)acetyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
CID 135601685
2-[1-(dimethylamino)cyclopropyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
CID 135446250
2-[2-(diethylamino)propan-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
CID 135598635
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
2-benzyl-N-[(3-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
CID 135601654

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]-4-hydroxy-3-oxo-2,4-dihydroquinoline-1-carboxylic acid?
The IUPAC name of 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) is 2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]-4-hydroxy-3-oxo-2,4-dihydroquinoline-1-carboxylic acid.
What is the SMILES notation for 2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]-4-hydroxy-3-oxo-2,4-dihydroquinoline-1-carboxylic acid?
The canonical SMILES for 2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]-4-hydroxy-3-oxo-2,4-dihydroquinoline-1-carboxylic acid is O=C(NCc1ccc(F)cc1)c1nc(C2C(=O)C(O)c3ccccc3N2C(=O)O)[nH]c(=O)c1O.
What is the InChIKey of 2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]-4-hydroxy-3-oxo-2,4-dihydroquinoline-1-carboxylic acid?
The InChIKey is NVGCQMZGWLAAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O7/c23-11-7-5-10(6-8-11)9-24-20(31)14-17(29)21(32)26-19(25-14)15-18(30)16(28)12-3-1-2-4-13(12)27(15)22(33)34/h1-8,15-16,28-29H,9H2,(H,24,31)(H,33,34)(H,25,26,32).
What are the key properties of 2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]-4-hydroxy-3-oxo-2,4-dihydroquinoline-1-carboxylic acid?
2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]-4-hydroxy-3-oxo-2,4-dihydroquinoline-1-carboxylic acid has a molecular weight of 468.40 g/mol, XLogP of 1.39, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]-4-hydroxy-3-oxo-2,4-dihydroquinoline-1-carboxylic acid is sourced from PubChem (CID 136652150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).