3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile

C22H22F2N4 — CID 70136103

IUPAC3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile
SMILESC=C1[C@@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2cccc(C#N)c2)N=C(N)N1C
InChIInChI=1S/C22H22F2N4/c1-14-19(16-8-10-17(11-9-16)22(3,23)24)21(2,27-20(26)28(14)4)18-7-5-6-15(12-18)13-25/h5-12,19H,1H2,2-4H3,(H2,26,27)/t19-,21+/m0/s1
InChIKeyZMXMVPPYGPSECG-PZJWPPBQSA-N
MW380.44 g/mol
LogP4.44
Rot. Bonds3

About 3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile

3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile (PubChem CID 70136103) has the molecular formula C22H22F2N4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile
PubChem CID70136103
Molecular FormulaC22H22F2N4
Molecular Weight380.44 g/mol
Exact Mass380.18
IUPAC Name3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile
SMILESC=C1[C@@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2cccc(C#N)c2)N=C(N)N1C
InChIInChI=1S/C22H22F2N4/c1-14-19(16-8-10-17(11-9-16)22(3,23)24)21(2,27-20(26)28(14)4)18-7-5-6-15(12-18)13-25/h5-12,19H,1H2,2-4H3,(H2,26,27)/t19-,21+/m0/s1
InChIKeyZMXMVPPYGPSECG-PZJWPPBQSA-N
XLogP4.44
TPSA65.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile (CID 70136103) is 3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile is C=C1[C@@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2cccc(C#N)c2)N=C(N)N1C.
What is the InChIKey of 3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile?
The InChIKey is ZMXMVPPYGPSECG-PZJWPPBQSA-N. The full InChI is InChI=1S/C22H22F2N4/c1-14-19(16-8-10-17(11-9-16)22(3,23)24)21(2,27-20(26)28(14)4)18-7-5-6-15(12-18)13-25/h5-12,19H,1H2,2-4H3,(H2,26,27)/t19-,21+/m0/s1.
What are the key properties of 3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile?
3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile has a molecular weight of 380.44 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 70136103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).