5-[(4S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-3-carbonitrile

C21H24N4OS — CID 59387587

IUPAC5-[(4S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-3-carbonitrile
SMILESCN1C(=O)C(c2ccc(C(C)(C)C)cc2)[C@@](C)(c2cc(C#N)cs2)N=C1N
InChIInChI=1S/C21H24N4OS/c1-20(2,3)15-8-6-14(7-9-15)17-18(26)25(5)19(23)24-21(17,4)16-10-13(11-22)12-27-16/h6-10,12,17H,1-5H3,(H2,23,24)/t17?,21-/m1/s1
InChIKeyBWBPHOMRZRJMQL-FBLFFUNLSA-N
MW380.52 g/mol
LogP3.70
Rot. Bonds2

About 5-[(4S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-3-carbonitrile

5-[(4S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-3-carbonitrile (PubChem CID 59387587) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is 5-[(4S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[(4S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-3-carbonitrile
PubChem CID59387587
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC Name5-[(4S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-3-carbonitrile
SMILESCN1C(=O)C(c2ccc(C(C)(C)C)cc2)[C@@](C)(c2cc(C#N)cs2)N=C1N
InChIInChI=1S/C21H24N4OS/c1-20(2,3)15-8-6-14(7-9-15)17-18(26)25(5)19(23)24-21(17,4)16-10-13(11-22)12-27-16/h6-10,12,17H,1-5H3,(H2,23,24)/t17?,21-/m1/s1
InChIKeyBWBPHOMRZRJMQL-FBLFFUNLSA-N
XLogP3.70
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-3-carbonitrile?
The IUPAC name of 5-[(4S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-3-carbonitrile (CID 59387587) is 5-[(4S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[(4S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[(4S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-3-carbonitrile is CN1C(=O)C(c2ccc(C(C)(C)C)cc2)[C@@](C)(c2cc(C#N)cs2)N=C1N.
What is the InChIKey of 5-[(4S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-3-carbonitrile?
The InChIKey is BWBPHOMRZRJMQL-FBLFFUNLSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-20(2,3)15-8-6-14(7-9-15)17-18(26)25(5)19(23)24-21(17,4)16-10-13(11-22)12-27-16/h6-10,12,17H,1-5H3,(H2,23,24)/t17?,21-/m1/s1.
What are the key properties of 5-[(4S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-3-carbonitrile?
5-[(4S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-3-carbonitrile has a molecular weight of 380.52 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-3-carbonitrile is sourced from PubChem (CID 59387587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).