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

C20H19F4N3 — CID 70135959

IUPAC(4S,5R)-4-(4-fluorophenyl)-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)cc2)N=C(N)N1C
InChIInChI=1S/C20H19F4N3/c1-12-17(13-4-6-15(7-5-13)20(22,23)24)19(2,26-18(25)27(12)3)14-8-10-16(21)11-9-14/h4-11,17H,1H2,2-3H3,(H2,25,26)/t17-,19+/m0/s1
InChIKeyXITHNNQTGAUZTJ-PKOBYXMFSA-N
MW377.39 g/mol
LogP4.62
Rot. Bonds2

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

(4S,5R)-4-(4-fluorophenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine (PubChem CID 70135959) has the molecular formula C20H19F4N3 and a molecular weight of 377.39 g/mol. Its IUPAC name is (4S,5R)-4-(4-fluorophenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine.

Molecular Properties

Compound Name(4S,5R)-4-(4-fluorophenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine
PubChem CID70135959
Molecular FormulaC20H19F4N3
Molecular Weight377.39 g/mol
Exact Mass377.15
IUPAC Name(4S,5R)-4-(4-fluorophenyl)-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)cc2)N=C(N)N1C
InChIInChI=1S/C20H19F4N3/c1-12-17(13-4-6-15(7-5-13)20(22,23)24)19(2,26-18(25)27(12)3)14-8-10-16(21)11-9-14/h4-11,17H,1H2,2-3H3,(H2,25,26)/t17-,19+/m0/s1
InChIKeyXITHNNQTGAUZTJ-PKOBYXMFSA-N
XLogP4.62
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(4-fluorophenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine?
The IUPAC name of (4S,5R)-4-(4-fluorophenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine (CID 70135959) is (4S,5R)-4-(4-fluorophenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine.
What is the SMILES notation for (4S,5R)-4-(4-fluorophenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine?
The canonical SMILES for (4S,5R)-4-(4-fluorophenyl)-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)cc2)N=C(N)N1C.
What is the InChIKey of (4S,5R)-4-(4-fluorophenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine?
The InChIKey is XITHNNQTGAUZTJ-PKOBYXMFSA-N. The full InChI is InChI=1S/C20H19F4N3/c1-12-17(13-4-6-15(7-5-13)20(22,23)24)19(2,26-18(25)27(12)3)14-8-10-16(21)11-9-14/h4-11,17H,1H2,2-3H3,(H2,25,26)/t17-,19+/m0/s1.
What are the key properties of (4S,5R)-4-(4-fluorophenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine?
(4S,5R)-4-(4-fluorophenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine has a molecular weight of 377.39 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-(4-fluorophenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine is sourced from PubChem (CID 70135959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).