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

C22H22F3N3 — CID 70136522

IUPAC(4S,5R)-4-(3-ethenylphenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine
SMILESC=Cc1cccc([C@@]2(C)N=C(N)N(C)C(=C)[C@H]2c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C22H22F3N3/c1-5-15-7-6-8-18(13-15)21(3)19(14(2)28(4)20(26)27-21)16-9-11-17(12-10-16)22(23,24)25/h5-13,19H,1-2H2,3-4H3,(H2,26,27)/t19-,21+/m0/s1
InChIKeyGRGSMBAAIVRWSB-PZJWPPBQSA-N
MW385.43 g/mol
LogP5.12
Rot. Bonds3

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

(4S,5R)-4-(3-ethenylphenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine (PubChem CID 70136522) has the molecular formula C22H22F3N3 and a molecular weight of 385.43 g/mol. Its IUPAC name is (4S,5R)-4-(3-ethenylphenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine.

Molecular Properties

Compound Name(4S,5R)-4-(3-ethenylphenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine
PubChem CID70136522
Molecular FormulaC22H22F3N3
Molecular Weight385.43 g/mol
Exact Mass385.18
IUPAC Name(4S,5R)-4-(3-ethenylphenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine
SMILESC=Cc1cccc([C@@]2(C)N=C(N)N(C)C(=C)[C@H]2c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C22H22F3N3/c1-5-15-7-6-8-18(13-15)21(3)19(14(2)28(4)20(26)27-21)16-9-11-17(12-10-16)22(23,24)25/h5-13,19H,1-2H2,3-4H3,(H2,26,27)/t19-,21+/m0/s1
InChIKeyGRGSMBAAIVRWSB-PZJWPPBQSA-N
XLogP5.12
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.43
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4S,5R)-2-amino-5-[4-(2-hydroxypropan-2-yl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile
CID 70136068
(4S,5R)-5-(4-tert-butylphenyl)-4-(3,5-difluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine
CID 70138330
1-[4-[(4S,5R)-2-amino-1,4-dimethyl-6-methylidene-4-phenyl-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile
CID 70136785
(5R,6S)-2-amino-6-[3-(1-aminocyclopropyl)phenyl]-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 89248274
(5R,6S)-2-amino-6-(2-fluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one
CID 59388555
(5R,6S)-2-amino-5-[4-(2-fluoropropan-2-yl)phenyl]-3,6-dimethyl-6-(3-methylsulfonylphenyl)-5H-pyrimidin-4-one
CID 89247727
3-[(4S,5R)-2-amino-5-(4-ethoxyphenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile
CID 70138311
(5R,6S)-2-amino-6-(4-fluoro-2-methylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one
CID 59387224
(5R,6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one
CID 59388226
(5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-phenyl-5H-pyrimidin-4-one
CID 59387380
(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 89005192
(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one
CID 89005327

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(3-ethenylphenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine?
The IUPAC name of (4S,5R)-4-(3-ethenylphenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine (CID 70136522) is (4S,5R)-4-(3-ethenylphenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine.
What is the SMILES notation for (4S,5R)-4-(3-ethenylphenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine?
The canonical SMILES for (4S,5R)-4-(3-ethenylphenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine is C=Cc1cccc([C@@]2(C)N=C(N)N(C)C(=C)[C@H]2c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of (4S,5R)-4-(3-ethenylphenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine?
The InChIKey is GRGSMBAAIVRWSB-PZJWPPBQSA-N. The full InChI is InChI=1S/C22H22F3N3/c1-5-15-7-6-8-18(13-15)21(3)19(14(2)28(4)20(26)27-21)16-9-11-17(12-10-16)22(23,24)25/h5-13,19H,1-2H2,3-4H3,(H2,26,27)/t19-,21+/m0/s1.
What are the key properties of (4S,5R)-4-(3-ethenylphenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine?
(4S,5R)-4-(3-ethenylphenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine has a molecular weight of 385.43 g/mol, XLogP of 5.12, 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-ethenylphenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine is sourced from PubChem (CID 70136522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).