2-[4-[(4S,5R)-2-amino-4-(2,3-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile

C22H22F2N4O — CID 59388971

IUPAC2-[4-[(4S,5R)-2-amino-4-(2,3-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile
SMILESCN1C(=O)[C@H](c2ccc(C(C)(C)C#N)cc2)[C@@](C)(c2cccc(F)c2F)N=C1N
InChIInChI=1S/C22H22F2N4O/c1-21(2,12-25)14-10-8-13(9-11-14)17-19(29)28(4)20(26)27-22(17,3)15-6-5-7-16(23)18(15)24/h5-11,17H,1-4H3,(H2,26,27)/t17-,22+/m0/s1
InChIKeySIGWTFJHXRCOBY-HTAPYJJXSA-N
MW396.44 g/mol
LogP3.55
Rot. Bonds3

About 2-[4-[(4S,5R)-2-amino-4-(2,3-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile

2-[4-[(4S,5R)-2-amino-4-(2,3-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile (PubChem CID 59388971) has the molecular formula C22H22F2N4O and a molecular weight of 396.44 g/mol. Its IUPAC name is 2-[4-[(4S,5R)-2-amino-4-(2,3-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[(4S,5R)-2-amino-4-(2,3-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile
PubChem CID59388971
Molecular FormulaC22H22F2N4O
Molecular Weight396.44 g/mol
Exact Mass396.18
IUPAC Name2-[4-[(4S,5R)-2-amino-4-(2,3-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile
SMILESCN1C(=O)[C@H](c2ccc(C(C)(C)C#N)cc2)[C@@](C)(c2cccc(F)c2F)N=C1N
InChIInChI=1S/C22H22F2N4O/c1-21(2,12-25)14-10-8-13(9-11-14)17-19(29)28(4)20(26)27-22(17,3)15-6-5-7-16(23)18(15)24/h5-11,17H,1-4H3,(H2,26,27)/t17-,22+/m0/s1
InChIKeySIGWTFJHXRCOBY-HTAPYJJXSA-N
XLogP3.55
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
(5R,6S)-2-amino-6-(2-fluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one
CID 59388555
3-[5-[(4S,5S)-2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 89004968
2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile
CID 59388078
(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 89005192
(5R,6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one
CID 59388226
(5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-phenyl-5H-pyrimidin-4-one
CID 59387380
(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-[4-[(4S,5S)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile
CID 161220481
5-[5-[(4S,5R)-2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile
CID 70129656
(5R,6S)-2-amino-6-(4-fluoro-2-methylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one
CID 59387224
2-[4-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-4-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile
CID 59388336
5-[(4S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-3-carbonitrile
CID 59387587

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4S,5R)-2-amino-4-(2,3-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[(4S,5R)-2-amino-4-(2,3-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile (CID 59388971) is 2-[4-[(4S,5R)-2-amino-4-(2,3-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[(4S,5R)-2-amino-4-(2,3-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[(4S,5R)-2-amino-4-(2,3-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile is CN1C(=O)[C@H](c2ccc(C(C)(C)C#N)cc2)[C@@](C)(c2cccc(F)c2F)N=C1N.
What is the InChIKey of 2-[4-[(4S,5R)-2-amino-4-(2,3-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile?
The InChIKey is SIGWTFJHXRCOBY-HTAPYJJXSA-N. The full InChI is InChI=1S/C22H22F2N4O/c1-21(2,12-25)14-10-8-13(9-11-14)17-19(29)28(4)20(26)27-22(17,3)15-6-5-7-16(23)18(15)24/h5-11,17H,1-4H3,(H2,26,27)/t17-,22+/m0/s1.
What are the key properties of 2-[4-[(4S,5R)-2-amino-4-(2,3-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile?
2-[4-[(4S,5R)-2-amino-4-(2,3-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile has a molecular weight of 396.44 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4S,5R)-2-amino-4-(2,3-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 59388971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).