5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-methylthiophen-3-yl]-2-fluorobenzonitrile

C18H17FN4OS — CID 59388556

IUPAC5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-methylthiophen-3-yl]-2-fluorobenzonitrile
SMILESCc1c(-c2ccc(F)c(C#N)c2)csc1[C@]1(C)CC(=O)N(C)C(N)=N1
InChIInChI=1S/C18H17FN4OS/c1-10-13(11-4-5-14(19)12(6-11)8-20)9-25-16(10)18(2)7-15(24)23(3)17(21)22-18/h4-6,9H,7H2,1-3H3,(H2,21,22)/t18-/m0/s1
InChIKeyWAPOZQUKBSJFGT-SFHVURJKSA-N
MW356.43 g/mol
LogP3.13
Rot. Bonds2

About 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-methylthiophen-3-yl]-2-fluorobenzonitrile

5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-methylthiophen-3-yl]-2-fluorobenzonitrile (PubChem CID 59388556) has the molecular formula C18H17FN4OS and a molecular weight of 356.43 g/mol. Its IUPAC name is 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-methylthiophen-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-methylthiophen-3-yl]-2-fluorobenzonitrile
PubChem CID59388556
Molecular FormulaC18H17FN4OS
Molecular Weight356.43 g/mol
Exact Mass356.11
IUPAC Name5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-methylthiophen-3-yl]-2-fluorobenzonitrile
SMILESCc1c(-c2ccc(F)c(C#N)c2)csc1[C@]1(C)CC(=O)N(C)C(N)=N1
InChIInChI=1S/C18H17FN4OS/c1-10-13(11-4-5-14(19)12(6-11)8-20)9-25-16(10)18(2)7-15(24)23(3)17(21)22-18/h4-6,9H,7H2,1-3H3,(H2,21,22)/t18-/m0/s1
InChIKeyWAPOZQUKBSJFGT-SFHVURJKSA-N
XLogP3.13
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-(3-cyano-4-fluorophenyl)thiophene-2-carbonitrile
CID 59388050
5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]furan-3-yl]-2-fluorobenzonitrile
CID 59388080
5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-bromothiophen-2-yl]-2-fluorobenzonitrile
CID 59387203
5-[5-[(4R)-2-amino-4-cyclopropyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile
CID 70132886
5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophene-2-carbonitrile
CID 59387072
(6S)-2-amino-6-[2-fluoro-5-(4-methylphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 67966792
5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;(4S)-2'-amino-6-(3-methoxyphenyl)-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,6'-5H-pyrimidine]-4'-one
CID 158830010
3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorothiophen-3-yl]benzonitrile
CID 59387424
(6S)-2-amino-6-[3-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 24867104
benzyl 4-[(4S,5R)-2-amino-4-[4-(3-cyano-4-fluorophenyl)-3-fluorothiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate
CID 70128997
(6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 59388920
3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-4-fluorobenzonitrile;5-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(4-thiophen-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;(3S)-2'-amino-3'-methyl-5-pyridin-3-ylspiro[1,2-dihydroindene-3,6'-5H-pyrimidine]-4'-one
CID 160793246

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-methylthiophen-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-methylthiophen-3-yl]-2-fluorobenzonitrile (CID 59388556) is 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-methylthiophen-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-methylthiophen-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-methylthiophen-3-yl]-2-fluorobenzonitrile is Cc1c(-c2ccc(F)c(C#N)c2)csc1[C@]1(C)CC(=O)N(C)C(N)=N1.
What is the InChIKey of 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-methylthiophen-3-yl]-2-fluorobenzonitrile?
The InChIKey is WAPOZQUKBSJFGT-SFHVURJKSA-N. The full InChI is InChI=1S/C18H17FN4OS/c1-10-13(11-4-5-14(19)12(6-11)8-20)9-25-16(10)18(2)7-15(24)23(3)17(21)22-18/h4-6,9H,7H2,1-3H3,(H2,21,22)/t18-/m0/s1.
What are the key properties of 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-methylthiophen-3-yl]-2-fluorobenzonitrile?
5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-methylthiophen-3-yl]-2-fluorobenzonitrile has a molecular weight of 356.43 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-methylthiophen-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 59388556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).