(5S,6S)-2-amino-3,6-dimethyl-5-(1-phenylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one

C25H28N6OS — CID 70304623

IUPAC(5S,6S)-2-amino-3,6-dimethyl-5-(1-phenylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@@H](C2CCN(c3ccccc3)CC2)[C@@](C)(c2cc(-c3cncnc3)cs2)N=C1N
InChIInChI=1S/C25H28N6OS/c1-25(21-12-18(15-33-21)19-13-27-16-28-14-19)22(23(32)30(2)24(26)29-25)17-8-10-31(11-9-17)20-6-4-3-5-7-20/h3-7,12-17,22H,8-11H2,1-2H3,(H2,26,29)/t22-,25-/m1/s1
InChIKeyAZUVFDQTORRSHW-RCZVLFRGSA-N
MW460.61 g/mol
LogP3.74
Rot. Bonds4

About (5S,6S)-2-amino-3,6-dimethyl-5-(1-phenylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one

(5S,6S)-2-amino-3,6-dimethyl-5-(1-phenylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one (PubChem CID 70304623) has the molecular formula C25H28N6OS and a molecular weight of 460.61 g/mol. Its IUPAC name is (5S,6S)-2-amino-3,6-dimethyl-5-(1-phenylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5S,6S)-2-amino-3,6-dimethyl-5-(1-phenylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one
PubChem CID70304623
Molecular FormulaC25H28N6OS
Molecular Weight460.61 g/mol
Exact Mass460.20
IUPAC Name(5S,6S)-2-amino-3,6-dimethyl-5-(1-phenylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@@H](C2CCN(c3ccccc3)CC2)[C@@](C)(c2cc(-c3cncnc3)cs2)N=C1N
InChIInChI=1S/C25H28N6OS/c1-25(21-12-18(15-33-21)19-13-27-16-28-14-19)22(23(32)30(2)24(26)29-25)17-8-10-31(11-9-17)20-6-4-3-5-7-20/h3-7,12-17,22H,8-11H2,1-2H3,(H2,26,29)/t22-,25-/m1/s1
InChIKeyAZUVFDQTORRSHW-RCZVLFRGSA-N
XLogP3.74
TPSA87.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.61
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-2-amino-3,6-dimethyl-5-(1-phenylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one?
The IUPAC name of (5S,6S)-2-amino-3,6-dimethyl-5-(1-phenylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one (CID 70304623) is (5S,6S)-2-amino-3,6-dimethyl-5-(1-phenylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one.
What is the SMILES notation for (5S,6S)-2-amino-3,6-dimethyl-5-(1-phenylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one?
The canonical SMILES for (5S,6S)-2-amino-3,6-dimethyl-5-(1-phenylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one is CN1C(=O)[C@@H](C2CCN(c3ccccc3)CC2)[C@@](C)(c2cc(-c3cncnc3)cs2)N=C1N.
What is the InChIKey of (5S,6S)-2-amino-3,6-dimethyl-5-(1-phenylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one?
The InChIKey is AZUVFDQTORRSHW-RCZVLFRGSA-N. The full InChI is InChI=1S/C25H28N6OS/c1-25(21-12-18(15-33-21)19-13-27-16-28-14-19)22(23(32)30(2)24(26)29-25)17-8-10-31(11-9-17)20-6-4-3-5-7-20/h3-7,12-17,22H,8-11H2,1-2H3,(H2,26,29)/t22-,25-/m1/s1.
What are the key properties of (5S,6S)-2-amino-3,6-dimethyl-5-(1-phenylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one?
(5S,6S)-2-amino-3,6-dimethyl-5-(1-phenylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one has a molecular weight of 460.61 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-2-amino-3,6-dimethyl-5-(1-phenylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one is sourced from PubChem (CID 70304623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).