(5S,6S)-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,3-difluorophenyl)-3,6-dimethyl-4,5-dihydropyrimidin-2-amine

C20H21F4N3 — CID 59387630

IUPAC(5S,6S)-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,3-difluorophenyl)-3,6-dimethyl-4,5-dihydropyrimidin-2-amine
SMILESCN1C[C@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2cccc(F)c2F)N=C1N
InChIInChI=1S/C20H21F4N3/c1-19(14-5-4-6-16(21)17(14)22)15(11-27(3)18(25)26-19)12-7-9-13(10-8-12)20(2,23)24/h4-10,15H,11H2,1-3H3,(H2,25,26)/t15-,19-/m1/s1
InChIKeyOVLGSPUJKPOFCL-DNVCBOLYSA-N
MW379.40 g/mol
LogP4.34
Rot. Bonds3

About (5S,6S)-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,3-difluorophenyl)-3,6-dimethyl-4,5-dihydropyrimidin-2-amine

(5S,6S)-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,3-difluorophenyl)-3,6-dimethyl-4,5-dihydropyrimidin-2-amine (PubChem CID 59387630) has the molecular formula C20H21F4N3 and a molecular weight of 379.40 g/mol. Its IUPAC name is (5S,6S)-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,3-difluorophenyl)-3,6-dimethyl-4,5-dihydropyrimidin-2-amine.

Molecular Properties

Compound Name(5S,6S)-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,3-difluorophenyl)-3,6-dimethyl-4,5-dihydropyrimidin-2-amine
PubChem CID59387630
Molecular FormulaC20H21F4N3
Molecular Weight379.40 g/mol
Exact Mass379.17
IUPAC Name(5S,6S)-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,3-difluorophenyl)-3,6-dimethyl-4,5-dihydropyrimidin-2-amine
SMILESCN1C[C@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2cccc(F)c2F)N=C1N
InChIInChI=1S/C20H21F4N3/c1-19(14-5-4-6-16(21)17(14)22)15(11-27(3)18(25)26-19)12-7-9-13(10-8-12)20(2,23)24/h4-10,15H,11H2,1-3H3,(H2,25,26)/t15-,19-/m1/s1
InChIKeyOVLGSPUJKPOFCL-DNVCBOLYSA-N
XLogP4.34
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4aR,7S)-3-(4-methylphenyl)-7-(2-phenylethyl)-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c]pyrimidin-1-amine;hydrochloride
CID 76321609
(3R,4aR,7S)-3-(4-fluorophenyl)-7-(2-phenylethyl)-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c]pyrimidin-1-amine;hydrochloride
CID 76325223
(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
(3R,4aR,7S)-7-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c]pyrimidin-1-amine;hydrochloride
CID 76317900
(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
1-methyl-5-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrimidin-2-amine
CID 23465893
5-(2,4-difluorophenyl)-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine
CID 23465894
(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 25007191

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,3-difluorophenyl)-3,6-dimethyl-4,5-dihydropyrimidin-2-amine?
The IUPAC name of (5S,6S)-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,3-difluorophenyl)-3,6-dimethyl-4,5-dihydropyrimidin-2-amine (CID 59387630) is (5S,6S)-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,3-difluorophenyl)-3,6-dimethyl-4,5-dihydropyrimidin-2-amine.
What is the SMILES notation for (5S,6S)-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,3-difluorophenyl)-3,6-dimethyl-4,5-dihydropyrimidin-2-amine?
The canonical SMILES for (5S,6S)-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,3-difluorophenyl)-3,6-dimethyl-4,5-dihydropyrimidin-2-amine is CN1C[C@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2cccc(F)c2F)N=C1N.
What is the InChIKey of (5S,6S)-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,3-difluorophenyl)-3,6-dimethyl-4,5-dihydropyrimidin-2-amine?
The InChIKey is OVLGSPUJKPOFCL-DNVCBOLYSA-N. The full InChI is InChI=1S/C20H21F4N3/c1-19(14-5-4-6-16(21)17(14)22)15(11-27(3)18(25)26-19)12-7-9-13(10-8-12)20(2,23)24/h4-10,15H,11H2,1-3H3,(H2,25,26)/t15-,19-/m1/s1.
What are the key properties of (5S,6S)-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,3-difluorophenyl)-3,6-dimethyl-4,5-dihydropyrimidin-2-amine?
(5S,6S)-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,3-difluorophenyl)-3,6-dimethyl-4,5-dihydropyrimidin-2-amine has a molecular weight of 379.40 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-5-[4-(1,1-difluoroethyl)phenyl]-6-(2,3-difluorophenyl)-3,6-dimethyl-4,5-dihydropyrimidin-2-amine is sourced from PubChem (CID 59387630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).