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

C19H24FN5O5S — CID 54677514

IUPACN-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methyl-4-methylsulfonylpiperazin-2-yl)-6-oxopyrimidine-4-carboxamide
SMILESCN1CCN(S(C)(=O)=O)CC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIInChI=1S/C19H24FN5O5S/c1-23-8-9-25(31(3,29)30)11-14(23)17-22-15(16(26)19(28)24(17)2)18(27)21-10-12-4-6-13(20)7-5-12/h4-7,14,26H,8-11H2,1-3H3,(H,21,27)
InChIKeyMWPWGZXQCAMTQA-UHFFFAOYSA-N
MW453.50 g/mol
LogP-0.20
Rot. Bonds5

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

N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methyl-4-methylsulfonylpiperazin-2-yl)-6-oxopyrimidine-4-carboxamide (PubChem CID 54677514) has the molecular formula C19H24FN5O5S and a molecular weight of 453.50 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methyl-4-methylsulfonylpiperazin-2-yl)-6-oxopyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methyl-4-methylsulfonylpiperazin-2-yl)-6-oxopyrimidine-4-carboxamide
PubChem CID54677514
Molecular FormulaC19H24FN5O5S
Molecular Weight453.50 g/mol
Exact Mass453.15
IUPAC NameN-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methyl-4-methylsulfonylpiperazin-2-yl)-6-oxopyrimidine-4-carboxamide
SMILESCN1CCN(S(C)(=O)=O)CC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIInChI=1S/C19H24FN5O5S/c1-23-8-9-25(31(3,29)30)11-14(23)17-22-15(16(26)19(28)24(17)2)18(27)21-10-12-4-6-13(20)7-5-12/h4-7,14,26H,8-11H2,1-3H3,(H,21,27)
InChIKeyMWPWGZXQCAMTQA-UHFFFAOYSA-N
XLogP-0.20
TPSA124.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Bms-707035
CID 54682040
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
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,4S)-4-methanesulfonamido-1-methylpyrrolidin-2-yl]-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677619

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methyl-4-methylsulfonylpiperazin-2-yl)-6-oxopyrimidine-4-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methyl-4-methylsulfonylpiperazin-2-yl)-6-oxopyrimidine-4-carboxamide (CID 54677514) is N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methyl-4-methylsulfonylpiperazin-2-yl)-6-oxopyrimidine-4-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methyl-4-methylsulfonylpiperazin-2-yl)-6-oxopyrimidine-4-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methyl-4-methylsulfonylpiperazin-2-yl)-6-oxopyrimidine-4-carboxamide is CN1CCN(S(C)(=O)=O)CC1c1nc(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-methyl-4-methylsulfonylpiperazin-2-yl)-6-oxopyrimidine-4-carboxamide?
The InChIKey is MWPWGZXQCAMTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN5O5S/c1-23-8-9-25(31(3,29)30)11-14(23)17-22-15(16(26)19(28)24(17)2)18(27)21-10-12-4-6-13(20)7-5-12/h4-7,14,26H,8-11H2,1-3H3,(H,21,27).
What are the key properties of N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methyl-4-methylsulfonylpiperazin-2-yl)-6-oxopyrimidine-4-carboxamide?
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methyl-4-methylsulfonylpiperazin-2-yl)-6-oxopyrimidine-4-carboxamide has a molecular weight of 453.50 g/mol, XLogP of -0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methyl-4-methylsulfonylpiperazin-2-yl)-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 54677514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).