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

C20H21FN4OS — CID 59387015

IUPAC5-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-propyl-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile
SMILESCCC[C@H]1C(=O)N(C)C(N)=N[C@]1(C)c1cc(-c2ccc(F)c(C#N)c2)cs1
InChIInChI=1S/C20H21FN4OS/c1-4-5-15-18(26)25(3)19(23)24-20(15,2)17-9-14(11-27-17)12-6-7-16(21)13(8-12)10-22/h6-9,11,15H,4-5H2,1-3H3,(H2,23,24)/t15-,20-/m0/s1
InChIKeyYKJFANYCPJYFGZ-YWZLYKJASA-N
MW384.48 g/mol
LogP3.84
Rot. Bonds4

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

5-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-propyl-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile (PubChem CID 59387015) has the molecular formula C20H21FN4OS and a molecular weight of 384.48 g/mol. Its IUPAC name is 5-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-propyl-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-propyl-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile
PubChem CID59387015
Molecular FormulaC20H21FN4OS
Molecular Weight384.48 g/mol
Exact Mass384.14
IUPAC Name5-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-propyl-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile
SMILESCCC[C@H]1C(=O)N(C)C(N)=N[C@]1(C)c1cc(-c2ccc(F)c(C#N)c2)cs1
InChIInChI=1S/C20H21FN4OS/c1-4-5-15-18(26)25(3)19(23)24-20(15,2)17-9-14(11-27-17)12-6-7-16(21)13(8-12)10-22/h6-9,11,15H,4-5H2,1-3H3,(H2,23,24)/t15-,20-/m0/s1
InChIKeyYKJFANYCPJYFGZ-YWZLYKJASA-N
XLogP3.84
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.84
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-dimethyl-6-oxo-5-propyl-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 5-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-propyl-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile (CID 59387015) is 5-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-propyl-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-propyl-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-propyl-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile is CCC[C@H]1C(=O)N(C)C(N)=N[C@]1(C)c1cc(-c2ccc(F)c(C#N)c2)cs1.
What is the InChIKey of 5-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-propyl-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile?
The InChIKey is YKJFANYCPJYFGZ-YWZLYKJASA-N. The full InChI is InChI=1S/C20H21FN4OS/c1-4-5-15-18(26)25(3)19(23)24-20(15,2)17-9-14(11-27-17)12-6-7-16(21)13(8-12)10-22/h6-9,11,15H,4-5H2,1-3H3,(H2,23,24)/t15-,20-/m0/s1.
What are the key properties of 5-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-propyl-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile?
5-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-propyl-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile has a molecular weight of 384.48 g/mol, XLogP of 3.84, 4 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-dimethyl-6-oxo-5-propyl-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 59387015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).