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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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).