(4S,5R)-4-(3,4-difluorophenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine

C20H18F5N3 — CID 70136320

IUPAC(4S,5R)-4-(3,4-difluorophenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine
SMILESC=C1[C@@H](c2ccc(C(F)(F)F)cc2)[C@@](C)(c2ccc(F)c(F)c2)N=C(N)N1C
InChIInChI=1S/C20H18F5N3/c1-11-17(12-4-6-13(7-5-12)20(23,24)25)19(2,27-18(26)28(11)3)14-8-9-15(21)16(22)10-14/h4-10,17H,1H2,2-3H3,(H2,26,27)/t17-,19+/m0/s1
InChIKeyLQRLURSLABJYGT-PKOBYXMFSA-N
MW395.38 g/mol
LogP4.76
Rot. Bonds2

About (4S,5R)-4-(3,4-difluorophenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine

(4S,5R)-4-(3,4-difluorophenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine (PubChem CID 70136320) has the molecular formula C20H18F5N3 and a molecular weight of 395.38 g/mol. Its IUPAC name is (4S,5R)-4-(3,4-difluorophenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine.

Molecular Properties

Compound Name(4S,5R)-4-(3,4-difluorophenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine
PubChem CID70136320
Molecular FormulaC20H18F5N3
Molecular Weight395.38 g/mol
Exact Mass395.14
IUPAC Name(4S,5R)-4-(3,4-difluorophenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine
SMILESC=C1[C@@H](c2ccc(C(F)(F)F)cc2)[C@@](C)(c2ccc(F)c(F)c2)N=C(N)N1C
InChIInChI=1S/C20H18F5N3/c1-11-17(12-4-6-13(7-5-12)20(23,24)25)19(2,27-18(26)28(11)3)14-8-9-15(21)16(22)10-14/h4-10,17H,1H2,2-3H3,(H2,26,27)/t17-,19+/m0/s1
InChIKeyLQRLURSLABJYGT-PKOBYXMFSA-N
XLogP4.76
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(8E)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-8-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride
CID 164620593
(8E)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-8-[[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride
CID 164622743
(8E)-4-(2,4-difluorophenyl)-8-[(2,4-difluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride
CID 164623406
(8E)-4-[2-fluoro-6-(trifluoromethyl)phenyl]-8-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride
CID 164625437
(8E)-6-methyl-4-[4-(trifluoromethyl)phenyl]-8-[[4-(trifluoromethyl)phenyl]methylidene]-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride
CID 164625867
(8E)-4-(2,6-difluorophenyl)-8-[(2,6-difluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride
CID 164615776
5-[3-(3,5-difluorophenyl)phenyl]-3,5-dimethyl-4H-imidazol-2-amine
CID 57911568
5-[3-(3,4-difluorophenyl)phenyl]-3,5-dimethyl-4H-imidazol-2-amine
CID 57911590
(5S,6S)-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,3-difluorophenyl)-3,6-dimethyl-4,5-dihydropyrimidin-2-amine
CID 59387630
4-cyclohexyl-4-(2,4-difluorophenyl)-1H-pyrimidin-2-amine
CID 68718506
6-[3-(4-Fluorophenyl)phenyl]-3,6-dimethyl-4,5-dihydropyrimidin-2-amine
CID 68929019
1-[3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]phenyl]cyclopropane-1-carbonitrile
CID 70135717

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(3,4-difluorophenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine?
The IUPAC name of (4S,5R)-4-(3,4-difluorophenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine (CID 70136320) is (4S,5R)-4-(3,4-difluorophenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine.
What is the SMILES notation for (4S,5R)-4-(3,4-difluorophenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine?
The canonical SMILES for (4S,5R)-4-(3,4-difluorophenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine is C=C1[C@@H](c2ccc(C(F)(F)F)cc2)[C@@](C)(c2ccc(F)c(F)c2)N=C(N)N1C.
What is the InChIKey of (4S,5R)-4-(3,4-difluorophenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine?
The InChIKey is LQRLURSLABJYGT-PKOBYXMFSA-N. The full InChI is InChI=1S/C20H18F5N3/c1-11-17(12-4-6-13(7-5-12)20(23,24)25)19(2,27-18(26)28(11)3)14-8-9-15(21)16(22)10-14/h4-10,17H,1H2,2-3H3,(H2,26,27)/t17-,19+/m0/s1.
What are the key properties of (4S,5R)-4-(3,4-difluorophenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine?
(4S,5R)-4-(3,4-difluorophenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine has a molecular weight of 395.38 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-(3,4-difluorophenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine is sourced from PubChem (CID 70136320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).