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

C21H21BrF3N3 — CID 70136281

IUPAC(4S,5R)-4-(3-bromo-4-fluorophenyl)-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)(c2ccc(F)c(Br)c2)N=C(N)N1C
InChIInChI=1S/C21H21BrF3N3/c1-12-18(13-5-7-14(8-6-13)21(3,24)25)20(2,27-19(26)28(12)4)15-9-10-17(23)16(22)11-15/h5-11,18H,1H2,2-4H3,(H2,26,27)/t18-,20+/m0/s1
InChIKeyMBYDSTCTTVHZQA-AZUAARDMSA-N
MW452.32 g/mol
LogP5.47
Rot. Bonds3

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

(4S,5R)-4-(3-bromo-4-fluorophenyl)-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine (PubChem CID 70136281) has the molecular formula C21H21BrF3N3 and a molecular weight of 452.32 g/mol. Its IUPAC name is (4S,5R)-4-(3-bromo-4-fluorophenyl)-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine.

Molecular Properties

Compound Name(4S,5R)-4-(3-bromo-4-fluorophenyl)-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine
PubChem CID70136281
Molecular FormulaC21H21BrF3N3
Molecular Weight452.32 g/mol
Exact Mass451.09
IUPAC Name(4S,5R)-4-(3-bromo-4-fluorophenyl)-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)(c2ccc(F)c(Br)c2)N=C(N)N1C
InChIInChI=1S/C21H21BrF3N3/c1-12-18(13-5-7-14(8-6-13)21(3,24)25)20(2,27-19(26)28(12)4)15-9-10-17(23)16(22)11-15/h5-11,18H,1H2,2-4H3,(H2,26,27)/t18-,20+/m0/s1
InChIKeyMBYDSTCTTVHZQA-AZUAARDMSA-N
XLogP5.47
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.32
LogP ≤ 55.47
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)-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine?
The IUPAC name of (4S,5R)-4-(3-bromo-4-fluorophenyl)-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine (CID 70136281) is (4S,5R)-4-(3-bromo-4-fluorophenyl)-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine.
What is the SMILES notation for (4S,5R)-4-(3-bromo-4-fluorophenyl)-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine?
The canonical SMILES for (4S,5R)-4-(3-bromo-4-fluorophenyl)-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)(c2ccc(F)c(Br)c2)N=C(N)N1C.
What is the InChIKey of (4S,5R)-4-(3-bromo-4-fluorophenyl)-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine?
The InChIKey is MBYDSTCTTVHZQA-AZUAARDMSA-N. The full InChI is InChI=1S/C21H21BrF3N3/c1-12-18(13-5-7-14(8-6-13)21(3,24)25)20(2,27-19(26)28(12)4)15-9-10-17(23)16(22)11-15/h5-11,18H,1H2,2-4H3,(H2,26,27)/t18-,20+/m0/s1.
What are the key properties of (4S,5R)-4-(3-bromo-4-fluorophenyl)-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine?
(4S,5R)-4-(3-bromo-4-fluorophenyl)-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine has a molecular weight of 452.32 g/mol, XLogP of 5.47, 3 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)-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine is sourced from PubChem (CID 70136281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).