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

C25H29F4N3 — CID 70136177

IUPAC(4S,5R)-4-(4-fluoro-3-pentylphenyl)-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(CCCCC)c2)N=C(N)N1C
InChIInChI=1S/C25H29F4N3/c1-5-6-7-8-18-15-20(13-14-21(18)26)24(3)22(16(2)32(4)23(30)31-24)17-9-11-19(12-10-17)25(27,28)29/h9-15,22H,2,5-8H2,1,3-4H3,(H2,30,31)/t22-,24+/m0/s1
InChIKeyPRYLJKHJLYSCBX-LADGPHEKSA-N
MW447.52 g/mol
LogP6.35
Rot. Bonds6

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

(4S,5R)-4-(4-fluoro-3-pentylphenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine (PubChem CID 70136177) has the molecular formula C25H29F4N3 and a molecular weight of 447.52 g/mol. Its IUPAC name is (4S,5R)-4-(4-fluoro-3-pentylphenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine.

Molecular Properties

Compound Name(4S,5R)-4-(4-fluoro-3-pentylphenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine
PubChem CID70136177
Molecular FormulaC25H29F4N3
Molecular Weight447.52 g/mol
Exact Mass447.23
IUPAC Name(4S,5R)-4-(4-fluoro-3-pentylphenyl)-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(CCCCC)c2)N=C(N)N1C
InChIInChI=1S/C25H29F4N3/c1-5-6-7-8-18-15-20(13-14-21(18)26)24(3)22(16(2)32(4)23(30)31-24)17-9-11-19(12-10-17)25(27,28)29/h9-15,22H,2,5-8H2,1,3-4H3,(H2,30,31)/t22-,24+/m0/s1
InChIKeyPRYLJKHJLYSCBX-LADGPHEKSA-N
XLogP6.35
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.52
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(4-fluoro-3-pentylphenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine?
The IUPAC name of (4S,5R)-4-(4-fluoro-3-pentylphenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine (CID 70136177) is (4S,5R)-4-(4-fluoro-3-pentylphenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine.
What is the SMILES notation for (4S,5R)-4-(4-fluoro-3-pentylphenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine?
The canonical SMILES for (4S,5R)-4-(4-fluoro-3-pentylphenyl)-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(CCCCC)c2)N=C(N)N1C.
What is the InChIKey of (4S,5R)-4-(4-fluoro-3-pentylphenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine?
The InChIKey is PRYLJKHJLYSCBX-LADGPHEKSA-N. The full InChI is InChI=1S/C25H29F4N3/c1-5-6-7-8-18-15-20(13-14-21(18)26)24(3)22(16(2)32(4)23(30)31-24)17-9-11-19(12-10-17)25(27,28)29/h9-15,22H,2,5-8H2,1,3-4H3,(H2,30,31)/t22-,24+/m0/s1.
What are the key properties of (4S,5R)-4-(4-fluoro-3-pentylphenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine?
(4S,5R)-4-(4-fluoro-3-pentylphenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine has a molecular weight of 447.52 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-(4-fluoro-3-pentylphenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine is sourced from PubChem (CID 70136177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).