(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[3-(5-hydroxy-3-pyridinyl)-2,3-dihydrothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one

C24H26N4O2S — CID 89247881

IUPAC(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[3-(5-hydroxy-3-pyridinyl)-2,3-dihydrothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@@H](c2ccc(C3CC3)cc2)[C@@](C)(C2=CC(c3cncc(O)c3)CS2)N=C1N
InChIInChI=1S/C24H26N4O2S/c1-24(20-10-18(13-31-20)17-9-19(29)12-26-11-17)21(22(30)28(2)23(25)27-24)16-7-5-15(6-8-16)14-3-4-14/h5-12,14,18,21,29H,3-4,13H2,1-2H3,(H2,25,27)/t18?,21-,24-/m1/s1
InChIKeyOMCXYJDWFJVVTB-QMFJJHEJSA-N
MW434.57 g/mol
LogP3.71
Rot. Bonds4

About (5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[3-(5-hydroxy-3-pyridinyl)-2,3-dihydrothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one

(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[3-(5-hydroxy-3-pyridinyl)-2,3-dihydrothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 89247881) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is (5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[3-(5-hydroxy-3-pyridinyl)-2,3-dihydrothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[3-(5-hydroxy-3-pyridinyl)-2,3-dihydrothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID89247881
Molecular FormulaC24H26N4O2S
Molecular Weight434.57 g/mol
Exact Mass434.18
IUPAC Name(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[3-(5-hydroxy-3-pyridinyl)-2,3-dihydrothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@@H](c2ccc(C3CC3)cc2)[C@@](C)(C2=CC(c3cncc(O)c3)CS2)N=C1N
InChIInChI=1S/C24H26N4O2S/c1-24(20-10-18(13-31-20)17-9-19(29)12-26-11-17)21(22(30)28(2)23(25)27-24)16-7-5-15(6-8-16)14-3-4-14/h5-12,14,18,21,29H,3-4,13H2,1-2H3,(H2,25,27)/t18?,21-,24-/m1/s1
InChIKeyOMCXYJDWFJVVTB-QMFJJHEJSA-N
XLogP3.71
TPSA91.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[3-(5-hydroxy-3-pyridinyl)-2,3-dihydrothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one with MolForge

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Related Compounds

(5R,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-(3-pyrimidin-5-yl-2,3-dihydrothiophen-5-yl)-5H-pyrimidin-4-one
CID 89248280
(5S,6S)-2-amino-6-(4-aminothiophen-2-yl)-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 89248104
(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-6-(3-iodophenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 70143132
(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-(3-iodophenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 89015533
(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-4-pyridinyl]-5H-pyrimidin-4-one
CID 24867187
(5S,6S)-2-amino-6-(2-bromo-4-pyridinyl)-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 89005062
(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-6-(1H-indazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 59388737
(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
(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[4-(2-methylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one
CID 145462222
5-[5-[(4S)-2-amino-5-(4-cyclobutylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile
CID 59387655
(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one
CID 89005327
(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(2,6-dimethylpyrimidin-4-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 89005057

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[3-(5-hydroxy-3-pyridinyl)-2,3-dihydrothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[3-(5-hydroxy-3-pyridinyl)-2,3-dihydrothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 89247881) is (5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[3-(5-hydroxy-3-pyridinyl)-2,3-dihydrothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[3-(5-hydroxy-3-pyridinyl)-2,3-dihydrothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[3-(5-hydroxy-3-pyridinyl)-2,3-dihydrothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one is CN1C(=O)[C@@H](c2ccc(C3CC3)cc2)[C@@](C)(C2=CC(c3cncc(O)c3)CS2)N=C1N.
What is the InChIKey of (5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[3-(5-hydroxy-3-pyridinyl)-2,3-dihydrothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is OMCXYJDWFJVVTB-QMFJJHEJSA-N. The full InChI is InChI=1S/C24H26N4O2S/c1-24(20-10-18(13-31-20)17-9-19(29)12-26-11-17)21(22(30)28(2)23(25)27-24)16-7-5-15(6-8-16)14-3-4-14/h5-12,14,18,21,29H,3-4,13H2,1-2H3,(H2,25,27)/t18?,21-,24-/m1/s1.
What are the key properties of (5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[3-(5-hydroxy-3-pyridinyl)-2,3-dihydrothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[3-(5-hydroxy-3-pyridinyl)-2,3-dihydrothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 434.57 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[3-(5-hydroxy-3-pyridinyl)-2,3-dihydrothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 89247881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).