N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-5-(hydroxymethyl)-2-(2-methyloxolan-2-yl)-6-oxo-1H-pyrimidine-4-carboxamide

C19H22FN3O6S — CID 136652987

IUPACN-[(4-fluoro-2-methylsulfonylphenyl)methyl]-5-(hydroxymethyl)-2-(2-methyloxolan-2-yl)-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCC1(c2nc(C(=O)NCc3ccc(F)cc3S(C)(=O)=O)c(CO)c(=O)[nH]2)CCCO1
InChIInChI=1S/C19H22FN3O6S/c1-19(6-3-7-29-19)18-22-15(13(10-24)16(25)23-18)17(26)21-9-11-4-5-12(20)8-14(11)30(2,27)28/h4-5,8,24H,3,6-7,9-10H2,1-2H3,(H,21,26)(H,22,23,25)
InChIKeyXDEJCLJCGPNIFA-UHFFFAOYSA-N
MW439.47 g/mol
LogP0.76
Rot. Bonds6

About N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-5-(hydroxymethyl)-2-(2-methyloxolan-2-yl)-6-oxo-1H-pyrimidine-4-carboxamide

N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-5-(hydroxymethyl)-2-(2-methyloxolan-2-yl)-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 136652987) has the molecular formula C19H22FN3O6S and a molecular weight of 439.47 g/mol. Its IUPAC name is N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-5-(hydroxymethyl)-2-(2-methyloxolan-2-yl)-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluoro-2-methylsulfonylphenyl)methyl]-5-(hydroxymethyl)-2-(2-methyloxolan-2-yl)-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID136652987
Molecular FormulaC19H22FN3O6S
Molecular Weight439.47 g/mol
Exact Mass439.12
IUPAC NameN-[(4-fluoro-2-methylsulfonylphenyl)methyl]-5-(hydroxymethyl)-2-(2-methyloxolan-2-yl)-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCC1(c2nc(C(=O)NCc3ccc(F)cc3S(C)(=O)=O)c(CO)c(=O)[nH]2)CCCO1
InChIInChI=1S/C19H22FN3O6S/c1-19(6-3-7-29-19)18-22-15(13(10-24)16(25)23-18)17(26)21-9-11-4-5-12(20)8-14(11)30(2,27)28/h4-5,8,24H,3,6-7,9-10H2,1-2H3,(H,21,26)(H,22,23,25)
InChIKeyXDEJCLJCGPNIFA-UHFFFAOYSA-N
XLogP0.76
TPSA138.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-5-(hydroxymethyl)-2-(2-methyloxolan-2-yl)-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-fluoro-2-methylsulfonylphenyl)methyl]-2-[5-hydroxy-1-methyl-2-(2-methyloxolan-2-yl)-6-oxopyrimidin-4-yl]acetamide
CID 154436394
N-[[2-(dimethylsulfamoyl)-4-fluorophenyl]methyl]-5-(hydroxymethyl)-6-oxo-2-(oxolan-3-yl)-1H-pyrimidine-4-carboxamide
CID 136629103
N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-5-hydroxy-1-methyl-2-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide
CID 54748220
9-ethyl-N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-3-hydroxy-4-oxo-9-propyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-2-carboxamide
CID 143464558
N-[[2-(4-acetylpiperazin-1-yl)sulfonyl-4-fluorophenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 58877951
N-[(4-fluoro-2-morpholin-4-ylsulfonylphenyl)methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide
CID 58877940
N-[[2-(4-acetylpiperazin-1-yl)sulfonyl-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide
CID 58877910
N-[(4-fluoro-2-piperazin-1-ylsulfonylphenyl)methyl]-3'-hydroxy-4'-oxospiro[2,3-dihydropyran-4,9'-6,7-dihydropyrimido[2,1-c][1,4]oxazine]-2'-carboxamide
CID 143465950
N-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-2-(4-methylmorpholin-3-yl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136610821
N-[[4-fluoro-2-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide
CID 58877956
2-[1-(dimethylamino)cyclopropyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
CID 135446250
3-hydroxy-N-[(2-methylsulfonyl-4-phosphanylphenyl)methyl]-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-oxolane]-2-carboxamide
CID 143464523

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-5-(hydroxymethyl)-2-(2-methyloxolan-2-yl)-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-5-(hydroxymethyl)-2-(2-methyloxolan-2-yl)-6-oxo-1H-pyrimidine-4-carboxamide (CID 136652987) is N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-5-(hydroxymethyl)-2-(2-methyloxolan-2-yl)-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-5-(hydroxymethyl)-2-(2-methyloxolan-2-yl)-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-5-(hydroxymethyl)-2-(2-methyloxolan-2-yl)-6-oxo-1H-pyrimidine-4-carboxamide is CC1(c2nc(C(=O)NCc3ccc(F)cc3S(C)(=O)=O)c(CO)c(=O)[nH]2)CCCO1.
What is the InChIKey of N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-5-(hydroxymethyl)-2-(2-methyloxolan-2-yl)-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is XDEJCLJCGPNIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O6S/c1-19(6-3-7-29-19)18-22-15(13(10-24)16(25)23-18)17(26)21-9-11-4-5-12(20)8-14(11)30(2,27)28/h4-5,8,24H,3,6-7,9-10H2,1-2H3,(H,21,26)(H,22,23,25).
What are the key properties of N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-5-(hydroxymethyl)-2-(2-methyloxolan-2-yl)-6-oxo-1H-pyrimidine-4-carboxamide?
N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-5-(hydroxymethyl)-2-(2-methyloxolan-2-yl)-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 439.47 g/mol, XLogP of 0.76, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-5-(hydroxymethyl)-2-(2-methyloxolan-2-yl)-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136652987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).