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

C22H23F2N3 — CID 70136182

IUPAC(4S,5R)-5-(4-cyclopropylphenyl)-4-(2,4-difluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine
SMILESC=C1[C@@H](c2ccc(C3CC3)cc2)[C@@](C)(c2ccc(F)cc2F)N=C(N)N1C
InChIInChI=1S/C22H23F2N3/c1-13-20(16-8-6-15(7-9-16)14-4-5-14)22(2,26-21(25)27(13)3)18-11-10-17(23)12-19(18)24/h6-12,14,20H,1,4-5H2,2-3H3,(H2,25,26)/t20-,22+/m0/s1
InChIKeySMVPUBVMWMRISR-RBBKRZOGSA-N
MW367.44 g/mol
LogP4.61
Rot. Bonds3

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

(4S,5R)-5-(4-cyclopropylphenyl)-4-(2,4-difluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine (PubChem CID 70136182) has the molecular formula C22H23F2N3 and a molecular weight of 367.44 g/mol. Its IUPAC name is (4S,5R)-5-(4-cyclopropylphenyl)-4-(2,4-difluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine.

Molecular Properties

Compound Name(4S,5R)-5-(4-cyclopropylphenyl)-4-(2,4-difluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine
PubChem CID70136182
Molecular FormulaC22H23F2N3
Molecular Weight367.44 g/mol
Exact Mass367.19
IUPAC Name(4S,5R)-5-(4-cyclopropylphenyl)-4-(2,4-difluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine
SMILESC=C1[C@@H](c2ccc(C3CC3)cc2)[C@@](C)(c2ccc(F)cc2F)N=C(N)N1C
InChIInChI=1S/C22H23F2N3/c1-13-20(16-8-6-15(7-9-16)14-4-5-14)22(2,26-21(25)27(13)3)18-11-10-17(23)12-19(18)24/h6-12,14,20H,1,4-5H2,2-3H3,(H2,25,26)/t20-,22+/m0/s1
InChIKeySMVPUBVMWMRISR-RBBKRZOGSA-N
XLogP4.61
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(8E)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-8-[[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride
CID 164622743
5-[3-(3,5-difluorophenyl)phenyl]-3,5-dimethyl-4H-imidazol-2-amine
CID 57911568
5-[3-(3,4-difluorophenyl)phenyl]-3,5-dimethyl-4H-imidazol-2-amine
CID 57911590
(5S,6S)-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,3-difluorophenyl)-3,6-dimethyl-4,5-dihydropyrimidin-2-amine
CID 59387630
4-cyclohexyl-4-(2,4-difluorophenyl)-1H-pyrimidin-2-amine
CID 68718506
6-[3-(4-Fluorophenyl)phenyl]-3,6-dimethyl-4,5-dihydropyrimidin-2-amine
CID 68929019
1-[3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]phenyl]cyclopropane-1-carbonitrile
CID 70135717
(4S,5R)-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-4-(3-methylphenyl)-5H-pyrimidin-2-amine
CID 70135751
(4S,5R)-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-4-(2,4,6-trifluorophenyl)-5H-pyrimidin-2-amine
CID 70135763
(4S,5R)-5-(4-tert-butylphenyl)-4-(2,4-difluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine
CID 70135805
(4S,5R)-4-(4-fluorophenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine
CID 70135959
(4S,5R)-5-[4-(1,1-difluoroethyl)phenyl]-4-(3-fluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine
CID 70135985

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-(4-cyclopropylphenyl)-4-(2,4-difluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine?
The IUPAC name of (4S,5R)-5-(4-cyclopropylphenyl)-4-(2,4-difluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine (CID 70136182) is (4S,5R)-5-(4-cyclopropylphenyl)-4-(2,4-difluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine.
What is the SMILES notation for (4S,5R)-5-(4-cyclopropylphenyl)-4-(2,4-difluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine?
The canonical SMILES for (4S,5R)-5-(4-cyclopropylphenyl)-4-(2,4-difluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine is C=C1[C@@H](c2ccc(C3CC3)cc2)[C@@](C)(c2ccc(F)cc2F)N=C(N)N1C.
What is the InChIKey of (4S,5R)-5-(4-cyclopropylphenyl)-4-(2,4-difluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine?
The InChIKey is SMVPUBVMWMRISR-RBBKRZOGSA-N. The full InChI is InChI=1S/C22H23F2N3/c1-13-20(16-8-6-15(7-9-16)14-4-5-14)22(2,26-21(25)27(13)3)18-11-10-17(23)12-19(18)24/h6-12,14,20H,1,4-5H2,2-3H3,(H2,25,26)/t20-,22+/m0/s1.
What are the key properties of (4S,5R)-5-(4-cyclopropylphenyl)-4-(2,4-difluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine?
(4S,5R)-5-(4-cyclopropylphenyl)-4-(2,4-difluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine has a molecular weight of 367.44 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-(4-cyclopropylphenyl)-4-(2,4-difluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine is sourced from PubChem (CID 70136182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).