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

C20H19FN4O2 — CID 145461152

IUPAC3-[(5R)-2-amino-5-(3-fluoro-4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile
SMILESCOc1ccc([C@H]2C(=O)N(C)C(N)=NC2(C)c2cccc(C#N)c2)cc1F
InChIInChI=1S/C20H19FN4O2/c1-20(14-6-4-5-12(9-14)11-22)17(18(26)25(2)19(23)24-20)13-7-8-16(27-3)15(21)10-13/h4-10,17H,1-3H3,(H2,23,24)/t17-,20?/m0/s1
InChIKeyWHIPFONZHWEWFB-DIMJTDRSSA-N
MW366.40 g/mol
LogP2.49
Rot. Bonds3

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

3-[(5R)-2-amino-5-(3-fluoro-4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile (PubChem CID 145461152) has the molecular formula C20H19FN4O2 and a molecular weight of 366.40 g/mol. Its IUPAC name is 3-[(5R)-2-amino-5-(3-fluoro-4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[(5R)-2-amino-5-(3-fluoro-4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile
PubChem CID145461152
Molecular FormulaC20H19FN4O2
Molecular Weight366.40 g/mol
Exact Mass366.15
IUPAC Name3-[(5R)-2-amino-5-(3-fluoro-4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile
SMILESCOc1ccc([C@H]2C(=O)N(C)C(N)=NC2(C)c2cccc(C#N)c2)cc1F
InChIInChI=1S/C20H19FN4O2/c1-20(14-6-4-5-12(9-14)11-22)17(18(26)25(2)19(23)24-20)13-7-8-16(27-3)15(21)10-13/h4-10,17H,1-3H3,(H2,23,24)/t17-,20?/m0/s1
InChIKeyWHIPFONZHWEWFB-DIMJTDRSSA-N
XLogP2.49
TPSA91.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4S)-2-amino-4-(3-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]-2-methylbenzonitrile
CID 70135047
3-[(4S,5S)-2-amino-5-(4-tert-butylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile
CID 89005011
3-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-piperidin-1-ylphenyl)-5H-pyrimidin-4-yl]benzonitrile
CID 89005142
N-[4-[2-amino-4-(3-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-N-methylmethanesulfinamide
CID 145461668
5-[3-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzene-1,3-dicarbonitrile
CID 70304746
3-[3-[(4S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile
CID 143244384
3-[(4S,5R)-2-amino-5-(4-ethoxyphenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile
CID 70138311
3-[5-[(4S,5S)-2-amino-5-(3-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 89005404
3-[3-[(4S,5R)-2-amino-5-(2-methoxyethyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile
CID 59388817
3-[(4S,5R)-2-amino-5-[4-(2-hydroxypropan-2-yl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile
CID 70136068
1-[4-[(4S,5S)-2-amino-4-(2,3-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile
CID 89005133
3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 70127339

Frequently Asked Questions

What is the IUPAC name of 3-[(5R)-2-amino-5-(3-fluoro-4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-[(5R)-2-amino-5-(3-fluoro-4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile (CID 145461152) is 3-[(5R)-2-amino-5-(3-fluoro-4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-[(5R)-2-amino-5-(3-fluoro-4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-[(5R)-2-amino-5-(3-fluoro-4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile is COc1ccc([C@H]2C(=O)N(C)C(N)=NC2(C)c2cccc(C#N)c2)cc1F.
What is the InChIKey of 3-[(5R)-2-amino-5-(3-fluoro-4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile?
The InChIKey is WHIPFONZHWEWFB-DIMJTDRSSA-N. The full InChI is InChI=1S/C20H19FN4O2/c1-20(14-6-4-5-12(9-14)11-22)17(18(26)25(2)19(23)24-20)13-7-8-16(27-3)15(21)10-13/h4-10,17H,1-3H3,(H2,23,24)/t17-,20?/m0/s1.
What are the key properties of 3-[(5R)-2-amino-5-(3-fluoro-4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile?
3-[(5R)-2-amino-5-(3-fluoro-4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile has a molecular weight of 366.40 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5R)-2-amino-5-(3-fluoro-4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 145461152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).