(4S,5R)-5-(4-tert-butylphenyl)-4-(3,5-difluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine

C23H27F2N3 — CID 70138330

IUPAC(4S,5R)-5-(4-tert-butylphenyl)-4-(3,5-difluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine
SMILESC=C1[C@@H](c2ccc(C(C)(C)C)cc2)[C@@](C)(c2cc(F)cc(F)c2)N=C(N)N1C
InChIInChI=1S/C23H27F2N3/c1-14-20(15-7-9-16(10-8-15)22(2,3)4)23(5,27-21(26)28(14)6)17-11-18(24)13-19(25)12-17/h7-13,20H,1H2,2-6H3,(H2,26,27)/t20-,23+/m0/s1
InChIKeyYYLXNWGQJUJRHJ-NZQKXSOJSA-N
MW383.49 g/mol
LogP5.04
Rot. Bonds2

About (4S,5R)-5-(4-tert-butylphenyl)-4-(3,5-difluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine

(4S,5R)-5-(4-tert-butylphenyl)-4-(3,5-difluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine (PubChem CID 70138330) has the molecular formula C23H27F2N3 and a molecular weight of 383.49 g/mol. Its IUPAC name is (4S,5R)-5-(4-tert-butylphenyl)-4-(3,5-difluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine.

Molecular Properties

Compound Name(4S,5R)-5-(4-tert-butylphenyl)-4-(3,5-difluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine
PubChem CID70138330
Molecular FormulaC23H27F2N3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name(4S,5R)-5-(4-tert-butylphenyl)-4-(3,5-difluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine
SMILESC=C1[C@@H](c2ccc(C(C)(C)C)cc2)[C@@](C)(c2cc(F)cc(F)c2)N=C(N)N1C
InChIInChI=1S/C23H27F2N3/c1-14-20(15-7-9-16(10-8-15)22(2,3)4)23(5,27-21(26)28(14)6)17-11-18(24)13-19(25)12-17/h7-13,20H,1H2,2-6H3,(H2,26,27)/t20-,23+/m0/s1
InChIKeyYYLXNWGQJUJRHJ-NZQKXSOJSA-N
XLogP5.04
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S,5R)-4-(3-ethenylphenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine
CID 70136522
3-[(4S,5R)-2-amino-5-[4-(2-hydroxypropan-2-yl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile
CID 70136068
(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
1-[4-[(4S,5R)-2-amino-4-(2,4-difluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-5-yl]phenyl]cyclobutane-1-carbonitrile
CID 160501892
(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-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-(4-fluoro-2-methylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one
CID 59387224
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-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
(6S)-2-amino-6-(5-bromothiophen-2-yl)-5-(4-tert-butylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 145462313

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-(4-tert-butylphenyl)-4-(3,5-difluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine?
The IUPAC name of (4S,5R)-5-(4-tert-butylphenyl)-4-(3,5-difluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine (CID 70138330) is (4S,5R)-5-(4-tert-butylphenyl)-4-(3,5-difluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine.
What is the SMILES notation for (4S,5R)-5-(4-tert-butylphenyl)-4-(3,5-difluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine?
The canonical SMILES for (4S,5R)-5-(4-tert-butylphenyl)-4-(3,5-difluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine is C=C1[C@@H](c2ccc(C(C)(C)C)cc2)[C@@](C)(c2cc(F)cc(F)c2)N=C(N)N1C.
What is the InChIKey of (4S,5R)-5-(4-tert-butylphenyl)-4-(3,5-difluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine?
The InChIKey is YYLXNWGQJUJRHJ-NZQKXSOJSA-N. The full InChI is InChI=1S/C23H27F2N3/c1-14-20(15-7-9-16(10-8-15)22(2,3)4)23(5,27-21(26)28(14)6)17-11-18(24)13-19(25)12-17/h7-13,20H,1H2,2-6H3,(H2,26,27)/t20-,23+/m0/s1.
What are the key properties of (4S,5R)-5-(4-tert-butylphenyl)-4-(3,5-difluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine?
(4S,5R)-5-(4-tert-butylphenyl)-4-(3,5-difluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine has a molecular weight of 383.49 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-(4-tert-butylphenyl)-4-(3,5-difluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine is sourced from PubChem (CID 70138330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).