N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methylpiperazin-2-yl)-6-oxopyrimidine-4-carboxamide

C18H22FN5O3 — CID 54711995

IUPACN-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methylpiperazin-2-yl)-6-oxopyrimidine-4-carboxamide
SMILESCN1CCNCC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIInChI=1S/C18H22FN5O3/c1-23-8-7-20-10-13(23)16-22-14(15(25)18(27)24(16)2)17(26)21-9-11-3-5-12(19)6-4-11/h3-6,13,20,25H,7-10H2,1-2H3,(H,21,26)
InChIKeyAHOZQSJDGWQTGZ-UHFFFAOYSA-N
MW375.40 g/mol
LogP0.13
Rot. Bonds4

About N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methylpiperazin-2-yl)-6-oxopyrimidine-4-carboxamide

N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methylpiperazin-2-yl)-6-oxopyrimidine-4-carboxamide (PubChem CID 54711995) has the molecular formula C18H22FN5O3 and a molecular weight of 375.40 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methylpiperazin-2-yl)-6-oxopyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methylpiperazin-2-yl)-6-oxopyrimidine-4-carboxamide
PubChem CID54711995
Molecular FormulaC18H22FN5O3
Molecular Weight375.40 g/mol
Exact Mass375.17
IUPAC NameN-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methylpiperazin-2-yl)-6-oxopyrimidine-4-carboxamide
SMILESCN1CCNCC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIInChI=1S/C18H22FN5O3/c1-23-8-7-20-10-13(23)16-22-14(15(25)18(27)24(16)2)17(26)21-9-11-3-5-12(19)6-4-11/h3-6,13,20,25H,7-10H2,1-2H3,(H,21,26)
InChIKeyAHOZQSJDGWQTGZ-UHFFFAOYSA-N
XLogP0.13
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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 N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methylpiperazin-2-yl)-6-oxopyrimidine-4-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methylpiperazin-2-yl)-6-oxopyrimidine-4-carboxamide (CID 54711995) is N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methylpiperazin-2-yl)-6-oxopyrimidine-4-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methylpiperazin-2-yl)-6-oxopyrimidine-4-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methylpiperazin-2-yl)-6-oxopyrimidine-4-carboxamide is CN1CCNCC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methylpiperazin-2-yl)-6-oxopyrimidine-4-carboxamide?
The InChIKey is AHOZQSJDGWQTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O3/c1-23-8-7-20-10-13(23)16-22-14(15(25)18(27)24(16)2)17(26)21-9-11-3-5-12(19)6-4-11/h3-6,13,20,25H,7-10H2,1-2H3,(H,21,26).
What are the key properties of N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methylpiperazin-2-yl)-6-oxopyrimidine-4-carboxamide?
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methylpiperazin-2-yl)-6-oxopyrimidine-4-carboxamide has a molecular weight of 375.40 g/mol, XLogP of 0.13, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methylpiperazin-2-yl)-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 54711995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).