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

C20H18BrF4N3 — CID 70136647

IUPAC(4S,5R)-4-(3-bromo-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)c(Br)c2)N=C(N)N1C
InChIInChI=1S/C20H18BrF4N3/c1-11-17(12-4-6-13(7-5-12)20(23,24)25)19(2,27-18(26)28(11)3)14-8-9-16(22)15(21)10-14/h4-10,17H,1H2,2-3H3,(H2,26,27)/t17-,19+/m0/s1
InChIKeyWCJUCSHSEGJQBX-PKOBYXMFSA-N
MW456.28 g/mol
LogP5.38
Rot. Bonds2

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

(4S,5R)-4-(3-bromo-4-fluorophenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine (PubChem CID 70136647) has the molecular formula C20H18BrF4N3 and a molecular weight of 456.28 g/mol. Its IUPAC name is (4S,5R)-4-(3-bromo-4-fluorophenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine.

Molecular Properties

Compound Name(4S,5R)-4-(3-bromo-4-fluorophenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine
PubChem CID70136647
Molecular FormulaC20H18BrF4N3
Molecular Weight456.28 g/mol
Exact Mass455.06
IUPAC Name(4S,5R)-4-(3-bromo-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)c(Br)c2)N=C(N)N1C
InChIInChI=1S/C20H18BrF4N3/c1-11-17(12-4-6-13(7-5-12)20(23,24)25)19(2,27-18(26)28(11)3)14-8-9-16(22)15(21)10-14/h4-10,17H,1H2,2-3H3,(H2,26,27)/t17-,19+/m0/s1
InChIKeyWCJUCSHSEGJQBX-PKOBYXMFSA-N
XLogP5.38
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.28
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(3-bromo-4-fluorophenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine?
The IUPAC name of (4S,5R)-4-(3-bromo-4-fluorophenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine (CID 70136647) is (4S,5R)-4-(3-bromo-4-fluorophenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine.
What is the SMILES notation for (4S,5R)-4-(3-bromo-4-fluorophenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine?
The canonical SMILES for (4S,5R)-4-(3-bromo-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)c(Br)c2)N=C(N)N1C.
What is the InChIKey of (4S,5R)-4-(3-bromo-4-fluorophenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine?
The InChIKey is WCJUCSHSEGJQBX-PKOBYXMFSA-N. The full InChI is InChI=1S/C20H18BrF4N3/c1-11-17(12-4-6-13(7-5-12)20(23,24)25)19(2,27-18(26)28(11)3)14-8-9-16(22)15(21)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-bromo-4-fluorophenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine?
(4S,5R)-4-(3-bromo-4-fluorophenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine has a molecular weight of 456.28 g/mol, XLogP of 5.38, 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-bromo-4-fluorophenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine is sourced from PubChem (CID 70136647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).