(4S,5R)-4-(2-chlorophenyl)-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine

C21H22ClF2N3 — CID 70138206

IUPAC(4S,5R)-4-(2-chlorophenyl)-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine
SMILESC=C1[C@@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2ccccc2Cl)N=C(N)N1C
InChIInChI=1S/C21H22ClF2N3/c1-13-18(14-9-11-15(12-10-14)21(3,23)24)20(2,26-19(25)27(13)4)16-7-5-6-8-17(16)22/h5-12,18H,1H2,2-4H3,(H2,25,26)/t18-,20+/m0/s1
InChIKeyTZHRBUQHSHPQEU-AZUAARDMSA-N
MW389.88 g/mol
LogP5.22
Rot. Bonds3

About (4S,5R)-4-(2-chlorophenyl)-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine

(4S,5R)-4-(2-chlorophenyl)-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine (PubChem CID 70138206) has the molecular formula C21H22ClF2N3 and a molecular weight of 389.88 g/mol. Its IUPAC name is (4S,5R)-4-(2-chlorophenyl)-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine.

Molecular Properties

Compound Name(4S,5R)-4-(2-chlorophenyl)-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine
PubChem CID70138206
Molecular FormulaC21H22ClF2N3
Molecular Weight389.88 g/mol
Exact Mass389.15
IUPAC Name(4S,5R)-4-(2-chlorophenyl)-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine
SMILESC=C1[C@@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2ccccc2Cl)N=C(N)N1C
InChIInChI=1S/C21H22ClF2N3/c1-13-18(14-9-11-15(12-10-14)21(3,23)24)20(2,26-19(25)27(13)4)16-7-5-6-8-17(16)22/h5-12,18H,1H2,2-4H3,(H2,25,26)/t18-,20+/m0/s1
InChIKeyTZHRBUQHSHPQEU-AZUAARDMSA-N
XLogP5.22
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.88
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5S,6S)-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,3-difluorophenyl)-3,6-dimethyl-4,5-dihydropyrimidin-2-amine
CID 59387630
(5R,6S)-2-amino-6-(2-chlorophenyl)-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 59388065
(4S,5R)-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-4-(3-methylphenyl)-5H-pyrimidin-2-amine
CID 70135751
(4S,5R)-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-4-(2,4,6-trifluorophenyl)-5H-pyrimidin-2-amine
CID 70135763
(4S,5R)-5-(4-tert-butylphenyl)-4-(2,4-difluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine
CID 70135805
(4S,5R)-4-(4-fluorophenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine
CID 70135959
(4S,5R)-5-[4-(1,1-difluoroethyl)phenyl]-4-(3-fluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine
CID 70135985
(4S,5R)-5-(4-tert-butylphenyl)-4-(4-fluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine
CID 70136085
(4S,5R)-4-(4-fluoro-3-pentylphenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine
CID 70136177
(4S,5R)-5-(4-cyclopropylphenyl)-4-(2,4-difluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine
CID 70136182
(4S,5R)-5-[4-(1,1-difluoroethyl)phenyl]-4-(2-fluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine
CID 70136260
(4S,5R)-4-(3,4-difluorophenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine
CID 70136320

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(2-chlorophenyl)-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine?
The IUPAC name of (4S,5R)-4-(2-chlorophenyl)-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine (CID 70138206) is (4S,5R)-4-(2-chlorophenyl)-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine.
What is the SMILES notation for (4S,5R)-4-(2-chlorophenyl)-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine?
The canonical SMILES for (4S,5R)-4-(2-chlorophenyl)-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine is C=C1[C@@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2ccccc2Cl)N=C(N)N1C.
What is the InChIKey of (4S,5R)-4-(2-chlorophenyl)-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine?
The InChIKey is TZHRBUQHSHPQEU-AZUAARDMSA-N. The full InChI is InChI=1S/C21H22ClF2N3/c1-13-18(14-9-11-15(12-10-14)21(3,23)24)20(2,26-19(25)27(13)4)16-7-5-6-8-17(16)22/h5-12,18H,1H2,2-4H3,(H2,25,26)/t18-,20+/m0/s1.
What are the key properties of (4S,5R)-4-(2-chlorophenyl)-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine?
(4S,5R)-4-(2-chlorophenyl)-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine has a molecular weight of 389.88 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-(2-chlorophenyl)-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine is sourced from PubChem (CID 70138206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).