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

C20H22N4OS — CID 59388614

IUPAC3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-propyl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCCC[C@H]1C(=O)N(C)C(N)=N[C@]1(C)c1cc(-c2cccc(C#N)c2)cs1
InChIInChI=1S/C20H22N4OS/c1-4-6-16-18(25)24(3)19(22)23-20(16,2)17-10-15(12-26-17)14-8-5-7-13(9-14)11-21/h5,7-10,12,16H,4,6H2,1-3H3,(H2,22,23)/t16-,20-/m0/s1
InChIKeyOGTLBNFCCIONPH-JXFKEZNVSA-N
MW366.49 g/mol
LogP3.70
Rot. Bonds4

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

3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-propyl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (PubChem CID 59388614) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-propyl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-propyl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
PubChem CID59388614
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-propyl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCCC[C@H]1C(=O)N(C)C(N)=N[C@]1(C)c1cc(-c2cccc(C#N)c2)cs1
InChIInChI=1S/C20H22N4OS/c1-4-6-16-18(25)24(3)19(22)23-20(16,2)17-10-15(12-26-17)14-8-5-7-13(9-14)11-21/h5,7-10,12,16H,4,6H2,1-3H3,(H2,22,23)/t16-,20-/m0/s1
InChIKeyOGTLBNFCCIONPH-JXFKEZNVSA-N
XLogP3.70
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-propyl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The IUPAC name of 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-propyl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (CID 59388614) is 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-propyl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-propyl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The canonical SMILES for 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-propyl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is CCC[C@H]1C(=O)N(C)C(N)=N[C@]1(C)c1cc(-c2cccc(C#N)c2)cs1.
What is the InChIKey of 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-propyl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The InChIKey is OGTLBNFCCIONPH-JXFKEZNVSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-4-6-16-18(25)24(3)19(22)23-20(16,2)17-10-15(12-26-17)14-8-5-7-13(9-14)11-21/h5,7-10,12,16H,4,6H2,1-3H3,(H2,22,23)/t16-,20-/m0/s1.
What are the key properties of 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-propyl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-propyl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile has a molecular weight of 366.49 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-propyl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 59388614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).