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

C21H20F5N3 — CID 70135763

IUPAC(4S,5R)-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-4-(2,4,6-trifluorophenyl)-5H-pyrimidin-2-amine
SMILESC=C1[C@@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2c(F)cc(F)cc2F)N=C(N)N1C
InChIInChI=1S/C21H20F5N3/c1-11-17(12-5-7-13(8-6-12)21(3,25)26)20(2,28-19(27)29(11)4)18-15(23)9-14(22)10-16(18)24/h5-10,17H,1H2,2-4H3,(H2,27,28)/t17-,20-/m0/s1
InChIKeyXSMAGPKUJRDPAH-PXNSSMCTSA-N
MW409.40 g/mol
LogP4.99
Rot. Bonds3

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

(4S,5R)-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-4-(2,4,6-trifluorophenyl)-5H-pyrimidin-2-amine (PubChem CID 70135763) has the molecular formula C21H20F5N3 and a molecular weight of 409.40 g/mol. Its IUPAC name is (4S,5R)-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-4-(2,4,6-trifluorophenyl)-5H-pyrimidin-2-amine.

Molecular Properties

Compound Name(4S,5R)-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-4-(2,4,6-trifluorophenyl)-5H-pyrimidin-2-amine
PubChem CID70135763
Molecular FormulaC21H20F5N3
Molecular Weight409.40 g/mol
Exact Mass409.16
IUPAC Name(4S,5R)-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-4-(2,4,6-trifluorophenyl)-5H-pyrimidin-2-amine
SMILESC=C1[C@@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2c(F)cc(F)cc2F)N=C(N)N1C
InChIInChI=1S/C21H20F5N3/c1-11-17(12-5-7-13(8-6-12)21(3,25)26)20(2,28-19(27)29(11)4)18-15(23)9-14(22)10-16(18)24/h5-10,17H,1H2,2-4H3,(H2,27,28)/t17-,20-/m0/s1
InChIKeyXSMAGPKUJRDPAH-PXNSSMCTSA-N
XLogP4.99
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(8E)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-8-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride
CID 164620593
(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
(8E)-4-(2,4-difluorophenyl)-8-[(2,4-difluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride
CID 164623406
(8E)-4-[2-fluoro-6-(trifluoromethyl)phenyl]-8-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride
CID 164625437
(8E)-6-methyl-4-[4-(trifluoromethyl)phenyl]-8-[[4-(trifluoromethyl)phenyl]methylidene]-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride
CID 164625867
(8E)-4-(2,6-difluorophenyl)-8-[(2,6-difluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride
CID 164615776
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

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-4-(2,4,6-trifluorophenyl)-5H-pyrimidin-2-amine?
The IUPAC name of (4S,5R)-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-4-(2,4,6-trifluorophenyl)-5H-pyrimidin-2-amine (CID 70135763) is (4S,5R)-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-4-(2,4,6-trifluorophenyl)-5H-pyrimidin-2-amine.
What is the SMILES notation for (4S,5R)-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-4-(2,4,6-trifluorophenyl)-5H-pyrimidin-2-amine?
The canonical SMILES for (4S,5R)-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-4-(2,4,6-trifluorophenyl)-5H-pyrimidin-2-amine is C=C1[C@@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2c(F)cc(F)cc2F)N=C(N)N1C.
What is the InChIKey of (4S,5R)-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-4-(2,4,6-trifluorophenyl)-5H-pyrimidin-2-amine?
The InChIKey is XSMAGPKUJRDPAH-PXNSSMCTSA-N. The full InChI is InChI=1S/C21H20F5N3/c1-11-17(12-5-7-13(8-6-12)21(3,25)26)20(2,28-19(27)29(11)4)18-15(23)9-14(22)10-16(18)24/h5-10,17H,1H2,2-4H3,(H2,27,28)/t17-,20-/m0/s1.
What are the key properties of (4S,5R)-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-4-(2,4,6-trifluorophenyl)-5H-pyrimidin-2-amine?
(4S,5R)-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-4-(2,4,6-trifluorophenyl)-5H-pyrimidin-2-amine has a molecular weight of 409.40 g/mol, XLogP of 4.99, 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-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-4-(2,4,6-trifluorophenyl)-5H-pyrimidin-2-amine is sourced from PubChem (CID 70135763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).