(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-hydroxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one

C23H22F2N4O2S — CID 145460959

IUPAC(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-hydroxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2cc(-c3cncc(O)c3)cs2)N=C1N
InChIInChI=1S/C23H22F2N4O2S/c1-22(18-9-15(12-32-18)14-8-17(30)11-27-10-14)19(20(31)29(3)21(26)28-22)13-4-6-16(7-5-13)23(2,24)25/h4-12,19,30H,1-3H3,(H2,26,28)/t19-,22+/m0/s1
InChIKeyQMANSYHADAULPM-SIKLNZKXSA-N
MW456.52 g/mol
LogP4.41
Rot. Bonds4

About (5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-hydroxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one

(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-hydroxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 145460959) has the molecular formula C23H22F2N4O2S and a molecular weight of 456.52 g/mol. Its IUPAC name is (5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-hydroxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-hydroxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID145460959
Molecular FormulaC23H22F2N4O2S
Molecular Weight456.52 g/mol
Exact Mass456.14
IUPAC Name(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-hydroxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2cc(-c3cncc(O)c3)cs2)N=C1N
InChIInChI=1S/C23H22F2N4O2S/c1-22(18-9-15(12-32-18)14-8-17(30)11-27-10-14)19(20(31)29(3)21(26)28-22)13-4-6-16(7-5-13)23(2,24)25/h4-12,19,30H,1-3H3,(H2,26,28)/t19-,22+/m0/s1
InChIKeyQMANSYHADAULPM-SIKLNZKXSA-N
XLogP4.41
TPSA91.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-hydroxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-hydroxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-hydroxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 145460959) is (5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-hydroxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-hydroxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-hydroxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is CN1C(=O)[C@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2cc(-c3cncc(O)c3)cs2)N=C1N.
What is the InChIKey of (5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-hydroxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is QMANSYHADAULPM-SIKLNZKXSA-N. The full InChI is InChI=1S/C23H22F2N4O2S/c1-22(18-9-15(12-32-18)14-8-17(30)11-27-10-14)19(20(31)29(3)21(26)28-22)13-4-6-16(7-5-13)23(2,24)25/h4-12,19,30H,1-3H3,(H2,26,28)/t19-,22+/m0/s1.
What are the key properties of (5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-hydroxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-hydroxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 456.52 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-hydroxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 145460959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).