3-[5-[(4S,5S)-2-amino-1,5-dimethyl-6-oxo-4,5-dihydropyrimidin-4-yl]-2-methylthiophen-3-yl]benzonitrile

C18H18N4OS — CID 59388009

IUPAC3-[5-[(4S,5S)-2-amino-1,5-dimethyl-6-oxo-4,5-dihydropyrimidin-4-yl]-2-methylthiophen-3-yl]benzonitrile
SMILESCc1sc([C@H]2N=C(N)N(C)C(=O)[C@H]2C)cc1-c1cccc(C#N)c1
InChIInChI=1S/C18H18N4OS/c1-10-16(21-18(20)22(3)17(10)23)15-8-14(11(2)24-15)13-6-4-5-12(7-13)9-19/h4-8,10,16H,1-3H3,(H2,20,21)/t10-,16-/m0/s1
InChIKeyIMFBGUVTKDXIKH-QFYYESIMSA-N
MW338.44 g/mol
LogP3.06
Rot. Bonds2

About 3-[5-[(4S,5S)-2-amino-1,5-dimethyl-6-oxo-4,5-dihydropyrimidin-4-yl]-2-methylthiophen-3-yl]benzonitrile

3-[5-[(4S,5S)-2-amino-1,5-dimethyl-6-oxo-4,5-dihydropyrimidin-4-yl]-2-methylthiophen-3-yl]benzonitrile (PubChem CID 59388009) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 3-[5-[(4S,5S)-2-amino-1,5-dimethyl-6-oxo-4,5-dihydropyrimidin-4-yl]-2-methylthiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(4S,5S)-2-amino-1,5-dimethyl-6-oxo-4,5-dihydropyrimidin-4-yl]-2-methylthiophen-3-yl]benzonitrile
PubChem CID59388009
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name3-[5-[(4S,5S)-2-amino-1,5-dimethyl-6-oxo-4,5-dihydropyrimidin-4-yl]-2-methylthiophen-3-yl]benzonitrile
SMILESCc1sc([C@H]2N=C(N)N(C)C(=O)[C@H]2C)cc1-c1cccc(C#N)c1
InChIInChI=1S/C18H18N4OS/c1-10-16(21-18(20)22(3)17(10)23)15-8-14(11(2)24-15)13-6-4-5-12(7-13)9-19/h4-8,10,16H,1-3H3,(H2,20,21)/t10-,16-/m0/s1
InChIKeyIMFBGUVTKDXIKH-QFYYESIMSA-N
XLogP3.06
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S,5R)-2-amino-1,5-dimethyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one
CID 24867057
3-[5-[2-amino-5-(4-tert-butylphenyl)-1-methyl-6-oxo-4,5-dihydropyrimidin-4-yl]thiophen-2-yl]benzonitrile
CID 145461808
(4S,5R)-2-amino-1,5-dimethyl-4-[4-(3-methylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one
CID 67584571
5-[5-(2-amino-1,5-dimethyl-6-oxo-4,5-dihydropyrimidin-4-yl)thiophen-3-yl]-2-fluorobenzonitrile
CID 145459647
3-[3-[(4S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile
CID 143244384
3-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 11652986
3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorothiophen-3-yl]benzonitrile
CID 59387424
3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-hydroxythiophen-3-yl]benzonitrile
CID 145461297
3-[4-[(4R,5R)-2-amino-5-hydroxy-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile
CID 89247939
(4R,5R)-2-amino-5-hydroxy-1-methyl-4-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-4,5-dihydropyrimidin-6-one
CID 162584981
3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-propyl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 59388614
3-[3-[(5R)-2-amino-5-butyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile
CID 145461530

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S,5S)-2-amino-1,5-dimethyl-6-oxo-4,5-dihydropyrimidin-4-yl]-2-methylthiophen-3-yl]benzonitrile?
The IUPAC name of 3-[5-[(4S,5S)-2-amino-1,5-dimethyl-6-oxo-4,5-dihydropyrimidin-4-yl]-2-methylthiophen-3-yl]benzonitrile (CID 59388009) is 3-[5-[(4S,5S)-2-amino-1,5-dimethyl-6-oxo-4,5-dihydropyrimidin-4-yl]-2-methylthiophen-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(4S,5S)-2-amino-1,5-dimethyl-6-oxo-4,5-dihydropyrimidin-4-yl]-2-methylthiophen-3-yl]benzonitrile?
The canonical SMILES for 3-[5-[(4S,5S)-2-amino-1,5-dimethyl-6-oxo-4,5-dihydropyrimidin-4-yl]-2-methylthiophen-3-yl]benzonitrile is Cc1sc([C@H]2N=C(N)N(C)C(=O)[C@H]2C)cc1-c1cccc(C#N)c1.
What is the InChIKey of 3-[5-[(4S,5S)-2-amino-1,5-dimethyl-6-oxo-4,5-dihydropyrimidin-4-yl]-2-methylthiophen-3-yl]benzonitrile?
The InChIKey is IMFBGUVTKDXIKH-QFYYESIMSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-10-16(21-18(20)22(3)17(10)23)15-8-14(11(2)24-15)13-6-4-5-12(7-13)9-19/h4-8,10,16H,1-3H3,(H2,20,21)/t10-,16-/m0/s1.
What are the key properties of 3-[5-[(4S,5S)-2-amino-1,5-dimethyl-6-oxo-4,5-dihydropyrimidin-4-yl]-2-methylthiophen-3-yl]benzonitrile?
3-[5-[(4S,5S)-2-amino-1,5-dimethyl-6-oxo-4,5-dihydropyrimidin-4-yl]-2-methylthiophen-3-yl]benzonitrile has a molecular weight of 338.44 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4S,5S)-2-amino-1,5-dimethyl-6-oxo-4,5-dihydropyrimidin-4-yl]-2-methylthiophen-3-yl]benzonitrile is sourced from PubChem (CID 59388009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).