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

C22H20F2N4O — CID 89005133

IUPAC1-[4-[(4S,5S)-2-amino-4-(2,3-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile
SMILESCN1C(=O)[C@@H](c2ccc(C3(C#N)CC3)cc2)[C@@](C)(c2cccc(F)c2F)N=C1N
InChIInChI=1S/C22H20F2N4O/c1-21(15-4-3-5-16(23)18(15)24)17(19(29)28(2)20(26)27-21)13-6-8-14(9-7-13)22(12-25)10-11-22/h3-9,17H,10-11H2,1-2H3,(H2,26,27)/t17-,21-/m1/s1
InChIKeyBWBSOQXZBLUPNI-DYESRHJHSA-N
MW394.43 g/mol
LogP3.31
Rot. Bonds3

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

1-[4-[(4S,5S)-2-amino-4-(2,3-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile (PubChem CID 89005133) has the molecular formula C22H20F2N4O and a molecular weight of 394.43 g/mol. Its IUPAC name is 1-[4-[(4S,5S)-2-amino-4-(2,3-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-[(4S,5S)-2-amino-4-(2,3-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile
PubChem CID89005133
Molecular FormulaC22H20F2N4O
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name1-[4-[(4S,5S)-2-amino-4-(2,3-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile
SMILESCN1C(=O)[C@@H](c2ccc(C3(C#N)CC3)cc2)[C@@](C)(c2cccc(F)c2F)N=C1N
InChIInChI=1S/C22H20F2N4O/c1-21(15-4-3-5-16(23)18(15)24)17(19(29)28(2)20(26)27-21)13-6-8-14(9-7-13)22(12-25)10-11-22/h3-9,17H,10-11H2,1-2H3,(H2,26,27)/t17-,21-/m1/s1
InChIKeyBWBSOQXZBLUPNI-DYESRHJHSA-N
XLogP3.31
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(4S,5R)-2-amino-4-(2,3-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile
CID 59388971
CID 89247960
CID 89247960
1-[4-[(4S,5R)-2-amino-1,4-dimethyl-6-methylidene-4-phenyl-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile
CID 70136785
(5R,6S)-2-amino-6-(2-fluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one
CID 59388555
1-[4-[(4S,5R)-2-amino-4-(2,4-difluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-5-yl]phenyl]cyclobutane-1-carbonitrile
CID 160501892
(5R,6S)-2-amino-5-[4-(1-aminocyclopropyl)phenyl]-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 89015191
3-[5-[(4S,5R)-2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 59387760
3-[5-[2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile
CID 70131501
3-[(5R)-2-amino-5-(3-fluoro-4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile
CID 145461152
1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-6-yl]phenyl]cyclopropane-1-carbonitrile
CID 51351919
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-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-piperidin-1-ylphenyl)-5H-pyrimidin-4-yl]benzonitrile
CID 89005142

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4S,5S)-2-amino-4-(2,3-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 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) is 1-[4-[(4S,5S)-2-amino-4-(2,3-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[4-[(4S,5S)-2-amino-4-(2,3-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[4-[(4S,5S)-2-amino-4-(2,3-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile is CN1C(=O)[C@@H](c2ccc(C3(C#N)CC3)cc2)[C@@](C)(c2cccc(F)c2F)N=C1N.
What is the InChIKey of 1-[4-[(4S,5S)-2-amino-4-(2,3-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile?
The InChIKey is BWBSOQXZBLUPNI-DYESRHJHSA-N. The full InChI is InChI=1S/C22H20F2N4O/c1-21(15-4-3-5-16(23)18(15)24)17(19(29)28(2)20(26)27-21)13-6-8-14(9-7-13)22(12-25)10-11-22/h3-9,17H,10-11H2,1-2H3,(H2,26,27)/t17-,21-/m1/s1.
What are the key properties of 1-[4-[(4S,5S)-2-amino-4-(2,3-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile?
1-[4-[(4S,5S)-2-amino-4-(2,3-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 394.43 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4S,5S)-2-amino-4-(2,3-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 89005133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).