5-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile

C18H16F2N4OS — CID 59386869

IUPAC5-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile
SMILESC[C@H]1C(=O)N(C)C(N)=N[C@]1(C)c1scc(-c2ccc(F)c(C#N)c2)c1F
InChIInChI=1S/C18H16F2N4OS/c1-9-16(25)24(3)17(22)23-18(9,2)15-14(20)12(8-26-15)10-4-5-13(19)11(6-10)7-21/h4-6,8-9H,1-3H3,(H2,22,23)/t9-,18-/m0/s1
InChIKeyPLWCWCLGXBIKHL-YYSFKGJASA-N
MW374.42 g/mol
LogP3.20
Rot. Bonds2

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

5-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile (PubChem CID 59386869) has the molecular formula C18H16F2N4OS and a molecular weight of 374.42 g/mol. Its IUPAC name is 5-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile
PubChem CID59386869
Molecular FormulaC18H16F2N4OS
Molecular Weight374.42 g/mol
Exact Mass374.10
IUPAC Name5-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile
SMILESC[C@H]1C(=O)N(C)C(N)=N[C@]1(C)c1scc(-c2ccc(F)c(C#N)c2)c1F
InChIInChI=1S/C18H16F2N4OS/c1-9-16(25)24(3)17(22)23-18(9,2)15-14(20)12(8-26-15)10-4-5-13(19)11(6-10)7-21/h4-6,8-9H,1-3H3,(H2,22,23)/t9-,18-/m0/s1
InChIKeyPLWCWCLGXBIKHL-YYSFKGJASA-N
XLogP3.20
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 5-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile (CID 59386869) is 5-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile is C[C@H]1C(=O)N(C)C(N)=N[C@]1(C)c1scc(-c2ccc(F)c(C#N)c2)c1F.
What is the InChIKey of 5-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile?
The InChIKey is PLWCWCLGXBIKHL-YYSFKGJASA-N. The full InChI is InChI=1S/C18H16F2N4OS/c1-9-16(25)24(3)17(22)23-18(9,2)15-14(20)12(8-26-15)10-4-5-13(19)11(6-10)7-21/h4-6,8-9H,1-3H3,(H2,22,23)/t9-,18-/m0/s1.
What are the key properties of 5-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile?
5-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile has a molecular weight of 374.42 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 59386869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).