2-[1-(dimethylamino)cyclohexyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide

C20H25FN4O3 — CID 135446280

IUPAC2-[1-(dimethylamino)cyclohexyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCN(C)C1(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)[nH]2)CCCCC1
InChIInChI=1S/C20H25FN4O3/c1-25(2)20(10-4-3-5-11-20)19-23-15(16(26)18(28)24-19)17(27)22-12-13-6-8-14(21)9-7-13/h6-9,26H,3-5,10-12H2,1-2H3,(H,22,27)(H,23,24,28)
InChIKeyORROWUDOULVDMN-UHFFFAOYSA-N
MW388.44 g/mol
LogP2.27
Rot. Bonds5

About 2-[1-(dimethylamino)cyclohexyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide

2-[1-(dimethylamino)cyclohexyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 135446280) has the molecular formula C20H25FN4O3 and a molecular weight of 388.44 g/mol. Its IUPAC name is 2-[1-(dimethylamino)cyclohexyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[1-(dimethylamino)cyclohexyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID135446280
Molecular FormulaC20H25FN4O3
Molecular Weight388.44 g/mol
Exact Mass388.19
IUPAC Name2-[1-(dimethylamino)cyclohexyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCN(C)C1(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)[nH]2)CCCCC1
InChIInChI=1S/C20H25FN4O3/c1-25(2)20(10-4-3-5-11-20)19-23-15(16(26)18(28)24-19)17(27)22-12-13-6-8-14(21)9-7-13/h6-9,26H,3-5,10-12H2,1-2H3,(H,22,27)(H,23,24,28)
InChIKeyORROWUDOULVDMN-UHFFFAOYSA-N
XLogP2.27
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-fluorophenyl)methyl]-5,6-dihydroxy-2-methylpyrimidine-4-carboxamide
CID 135602046
N-Me-pyrimidone deriv., 24
CID 54677473
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(4-methylmorpholin-3-yl)-6-oxo-pyrimidine-4-carboxamide
CID 54677477
N-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-morpholin-3-yl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677504
Tert-butyl 3-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)morpholine-4-carboxylate
CID 54677508
N-[(4-fluorophenyl)methyl]-5-hydroxy-2-(4-methanesulfonyl-1-methylpiperazin-2-yl)-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677514
2-(4-acetyl-1-methylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677537
2-(4-benzoyl-1-methylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677544
2-(1,4-dimethylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-pyrimidine-4-carboxamide
CID 54677551
Tert-butyl 3-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-4-methylpiperazine-1-carboxylate
CID 54677553
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methyl-2-piperidyl)-6-oxo-pyrimidine-4-carboxamide
CID 54677580
N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677593

Frequently Asked Questions

What is the IUPAC name of 2-[1-(dimethylamino)cyclohexyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of 2-[1-(dimethylamino)cyclohexyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide (CID 135446280) is 2-[1-(dimethylamino)cyclohexyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[1-(dimethylamino)cyclohexyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 2-[1-(dimethylamino)cyclohexyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide is CN(C)C1(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)[nH]2)CCCCC1.
What is the InChIKey of 2-[1-(dimethylamino)cyclohexyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is ORROWUDOULVDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O3/c1-25(2)20(10-4-3-5-11-20)19-23-15(16(26)18(28)24-19)17(27)22-12-13-6-8-14(21)9-7-13/h6-9,26H,3-5,10-12H2,1-2H3,(H,22,27)(H,23,24,28).
What are the key properties of 2-[1-(dimethylamino)cyclohexyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide?
2-[1-(dimethylamino)cyclohexyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 388.44 g/mol, XLogP of 2.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(dimethylamino)cyclohexyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 135446280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).