4-[(2R)-2-[[2-(dimethylamino)-3-pyridinyl]methylamino]-2-phenylethyl]-2-pyridin-2-yl-1H-pyrimidin-6-one

C25H26N6O — CID 136869318

IUPAC4-[(2R)-2-[[2-(dimethylamino)-3-pyridinyl]methylamino]-2-phenylethyl]-2-pyridin-2-yl-1H-pyrimidin-6-one
SMILESCN(C)c1ncccc1CN[C@H](Cc1cc(=O)[nH]c(-c2ccccn2)n1)c1ccccc1
InChIInChI=1S/C25H26N6O/c1-31(2)25-19(11-8-14-27-25)17-28-22(18-9-4-3-5-10-18)15-20-16-23(32)30-24(29-20)21-12-6-7-13-26-21/h3-14,16,22,28H,15,17H2,1-2H3,(H,29,30,32)/t22-/m1/s1
InChIKeyOYTFJFMYDWWZPW-JOCHJYFZSA-N
MW426.52 g/mol
LogP3.37
Rot. Bonds8

About 4-[(2R)-2-[[2-(dimethylamino)-3-pyridinyl]methylamino]-2-phenylethyl]-2-pyridin-2-yl-1H-pyrimidin-6-one

4-[(2R)-2-[[2-(dimethylamino)-3-pyridinyl]methylamino]-2-phenylethyl]-2-pyridin-2-yl-1H-pyrimidin-6-one (PubChem CID 136869318) has the molecular formula C25H26N6O and a molecular weight of 426.52 g/mol. Its IUPAC name is 4-[(2R)-2-[[2-(dimethylamino)-3-pyridinyl]methylamino]-2-phenylethyl]-2-pyridin-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2R)-2-[[2-(dimethylamino)-3-pyridinyl]methylamino]-2-phenylethyl]-2-pyridin-2-yl-1H-pyrimidin-6-one
PubChem CID136869318
Molecular FormulaC25H26N6O
Molecular Weight426.52 g/mol
Exact Mass426.22
IUPAC Name4-[(2R)-2-[[2-(dimethylamino)-3-pyridinyl]methylamino]-2-phenylethyl]-2-pyridin-2-yl-1H-pyrimidin-6-one
SMILESCN(C)c1ncccc1CN[C@H](Cc1cc(=O)[nH]c(-c2ccccn2)n1)c1ccccc1
InChIInChI=1S/C25H26N6O/c1-31(2)25-19(11-8-14-27-25)17-28-22(18-9-4-3-5-10-18)15-20-16-23(32)30-24(29-20)21-12-6-7-13-26-21/h3-14,16,22,28H,15,17H2,1-2H3,(H,29,30,32)/t22-/m1/s1
InChIKeyOYTFJFMYDWWZPW-JOCHJYFZSA-N
XLogP3.37
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-[[2-(dimethylamino)-3-pyridinyl]methylamino]-2-phenylethyl]-2-pyridin-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2R)-2-[[2-(dimethylamino)-3-pyridinyl]methylamino]-2-phenylethyl]-2-pyridin-2-yl-1H-pyrimidin-6-one (CID 136869318) is 4-[(2R)-2-[[2-(dimethylamino)-3-pyridinyl]methylamino]-2-phenylethyl]-2-pyridin-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2R)-2-[[2-(dimethylamino)-3-pyridinyl]methylamino]-2-phenylethyl]-2-pyridin-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2R)-2-[[2-(dimethylamino)-3-pyridinyl]methylamino]-2-phenylethyl]-2-pyridin-2-yl-1H-pyrimidin-6-one is CN(C)c1ncccc1CN[C@H](Cc1cc(=O)[nH]c(-c2ccccn2)n1)c1ccccc1.
What is the InChIKey of 4-[(2R)-2-[[2-(dimethylamino)-3-pyridinyl]methylamino]-2-phenylethyl]-2-pyridin-2-yl-1H-pyrimidin-6-one?
The InChIKey is OYTFJFMYDWWZPW-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H26N6O/c1-31(2)25-19(11-8-14-27-25)17-28-22(18-9-4-3-5-10-18)15-20-16-23(32)30-24(29-20)21-12-6-7-13-26-21/h3-14,16,22,28H,15,17H2,1-2H3,(H,29,30,32)/t22-/m1/s1.
What are the key properties of 4-[(2R)-2-[[2-(dimethylamino)-3-pyridinyl]methylamino]-2-phenylethyl]-2-pyridin-2-yl-1H-pyrimidin-6-one?
4-[(2R)-2-[[2-(dimethylamino)-3-pyridinyl]methylamino]-2-phenylethyl]-2-pyridin-2-yl-1H-pyrimidin-6-one has a molecular weight of 426.52 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-[[2-(dimethylamino)-3-pyridinyl]methylamino]-2-phenylethyl]-2-pyridin-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136869318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).