(4S,5R)-2-amino-4-methyl-5-(1-phenylpiperidin-4-yl)-4-(4-pyrimidin-5-ylthiophen-2-yl)-1,5-dihydropyrimidin-6-one

C24H26N6OS — CID 89115758

IUPAC(4S,5R)-2-amino-4-methyl-5-(1-phenylpiperidin-4-yl)-4-(4-pyrimidin-5-ylthiophen-2-yl)-1,5-dihydropyrimidin-6-one
SMILESC[C@]1(c2cc(-c3cncnc3)cs2)N=C(N)NC(=O)[C@@H]1C1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H26N6OS/c1-24(20-11-17(14-32-20)18-12-26-15-27-13-18)21(22(31)28-23(25)29-24)16-7-9-30(10-8-16)19-5-3-2-4-6-19/h2-6,11-16,21H,7-10H2,1H3,(H3,25,28,29,31)/t21-,24+/m0/s1
InChIKeyRBKLSYPFJYXJQO-XUZZJYLKSA-N
MW446.58 g/mol
LogP3.40
Rot. Bonds4

About (4S,5R)-2-amino-4-methyl-5-(1-phenylpiperidin-4-yl)-4-(4-pyrimidin-5-ylthiophen-2-yl)-1,5-dihydropyrimidin-6-one

(4S,5R)-2-amino-4-methyl-5-(1-phenylpiperidin-4-yl)-4-(4-pyrimidin-5-ylthiophen-2-yl)-1,5-dihydropyrimidin-6-one (PubChem CID 89115758) has the molecular formula C24H26N6OS and a molecular weight of 446.58 g/mol. Its IUPAC name is (4S,5R)-2-amino-4-methyl-5-(1-phenylpiperidin-4-yl)-4-(4-pyrimidin-5-ylthiophen-2-yl)-1,5-dihydropyrimidin-6-one.

Molecular Properties

Compound Name(4S,5R)-2-amino-4-methyl-5-(1-phenylpiperidin-4-yl)-4-(4-pyrimidin-5-ylthiophen-2-yl)-1,5-dihydropyrimidin-6-one
PubChem CID89115758
Molecular FormulaC24H26N6OS
Molecular Weight446.58 g/mol
Exact Mass446.19
IUPAC Name(4S,5R)-2-amino-4-methyl-5-(1-phenylpiperidin-4-yl)-4-(4-pyrimidin-5-ylthiophen-2-yl)-1,5-dihydropyrimidin-6-one
SMILESC[C@]1(c2cc(-c3cncnc3)cs2)N=C(N)NC(=O)[C@@H]1C1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H26N6OS/c1-24(20-11-17(14-32-20)18-12-26-15-27-13-18)21(22(31)28-23(25)29-24)16-7-9-30(10-8-16)19-5-3-2-4-6-19/h2-6,11-16,21H,7-10H2,1H3,(H3,25,28,29,31)/t21-,24+/m0/s1
InChIKeyRBKLSYPFJYXJQO-XUZZJYLKSA-N
XLogP3.40
TPSA96.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4S,5R)-2-amino-4-methyl-5-(1-phenylpiperidin-4-yl)-4-(4-pyrimidin-5-ylthiophen-2-yl)-1,5-dihydropyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-2-amino-4-methyl-5-(1-phenylpiperidin-4-yl)-4-(4-pyrimidin-5-ylthiophen-2-yl)-1,5-dihydropyrimidin-6-one?
The IUPAC name of (4S,5R)-2-amino-4-methyl-5-(1-phenylpiperidin-4-yl)-4-(4-pyrimidin-5-ylthiophen-2-yl)-1,5-dihydropyrimidin-6-one (CID 89115758) is (4S,5R)-2-amino-4-methyl-5-(1-phenylpiperidin-4-yl)-4-(4-pyrimidin-5-ylthiophen-2-yl)-1,5-dihydropyrimidin-6-one.
What is the SMILES notation for (4S,5R)-2-amino-4-methyl-5-(1-phenylpiperidin-4-yl)-4-(4-pyrimidin-5-ylthiophen-2-yl)-1,5-dihydropyrimidin-6-one?
The canonical SMILES for (4S,5R)-2-amino-4-methyl-5-(1-phenylpiperidin-4-yl)-4-(4-pyrimidin-5-ylthiophen-2-yl)-1,5-dihydropyrimidin-6-one is C[C@]1(c2cc(-c3cncnc3)cs2)N=C(N)NC(=O)[C@@H]1C1CCN(c2ccccc2)CC1.
What is the InChIKey of (4S,5R)-2-amino-4-methyl-5-(1-phenylpiperidin-4-yl)-4-(4-pyrimidin-5-ylthiophen-2-yl)-1,5-dihydropyrimidin-6-one?
The InChIKey is RBKLSYPFJYXJQO-XUZZJYLKSA-N. The full InChI is InChI=1S/C24H26N6OS/c1-24(20-11-17(14-32-20)18-12-26-15-27-13-18)21(22(31)28-23(25)29-24)16-7-9-30(10-8-16)19-5-3-2-4-6-19/h2-6,11-16,21H,7-10H2,1H3,(H3,25,28,29,31)/t21-,24+/m0/s1.
What are the key properties of (4S,5R)-2-amino-4-methyl-5-(1-phenylpiperidin-4-yl)-4-(4-pyrimidin-5-ylthiophen-2-yl)-1,5-dihydropyrimidin-6-one?
(4S,5R)-2-amino-4-methyl-5-(1-phenylpiperidin-4-yl)-4-(4-pyrimidin-5-ylthiophen-2-yl)-1,5-dihydropyrimidin-6-one has a molecular weight of 446.58 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2-amino-4-methyl-5-(1-phenylpiperidin-4-yl)-4-(4-pyrimidin-5-ylthiophen-2-yl)-1,5-dihydropyrimidin-6-one is sourced from PubChem (CID 89115758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).