5-[(4-chlorophenyl)methyl]-4-methyl-2-(1-phenylethylamino)-1H-pyrimidin-6-one

C20H20ClN3O — CID 136779695

IUPAC5-[(4-chlorophenyl)methyl]-4-methyl-2-(1-phenylethylamino)-1H-pyrimidin-6-one
SMILESCc1nc(NC(C)c2ccccc2)[nH]c(=O)c1Cc1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN3O/c1-13(16-6-4-3-5-7-16)22-20-23-14(2)18(19(25)24-20)12-15-8-10-17(21)11-9-15/h3-11,13H,12H2,1-2H3,(H2,22,23,24,25)
InChIKeyVXMKXZMJLAWBOT-UHFFFAOYSA-N
MW353.85 g/mol
LogP4.50
Rot. Bonds5

About 5-[(4-chlorophenyl)methyl]-4-methyl-2-(1-phenylethylamino)-1H-pyrimidin-6-one

5-[(4-chlorophenyl)methyl]-4-methyl-2-(1-phenylethylamino)-1H-pyrimidin-6-one (PubChem CID 136779695) has the molecular formula C20H20ClN3O and a molecular weight of 353.85 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-4-methyl-2-(1-phenylethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-4-methyl-2-(1-phenylethylamino)-1H-pyrimidin-6-one
PubChem CID136779695
Molecular FormulaC20H20ClN3O
Molecular Weight353.85 g/mol
Exact Mass353.13
IUPAC Name5-[(4-chlorophenyl)methyl]-4-methyl-2-(1-phenylethylamino)-1H-pyrimidin-6-one
SMILESCc1nc(NC(C)c2ccccc2)[nH]c(=O)c1Cc1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN3O/c1-13(16-6-4-3-5-7-16)22-20-23-14(2)18(19(25)24-20)12-15-8-10-17(21)11-9-15/h3-11,13H,12H2,1-2H3,(H2,22,23,24,25)
InChIKeyVXMKXZMJLAWBOT-UHFFFAOYSA-N
XLogP4.50
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-4-methyl-2-(1-phenylethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-4-methyl-2-(1-phenylethylamino)-1H-pyrimidin-6-one (CID 136779695) is 5-[(4-chlorophenyl)methyl]-4-methyl-2-(1-phenylethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-4-methyl-2-(1-phenylethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-4-methyl-2-(1-phenylethylamino)-1H-pyrimidin-6-one is Cc1nc(NC(C)c2ccccc2)[nH]c(=O)c1Cc1ccc(Cl)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-4-methyl-2-(1-phenylethylamino)-1H-pyrimidin-6-one?
The InChIKey is VXMKXZMJLAWBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O/c1-13(16-6-4-3-5-7-16)22-20-23-14(2)18(19(25)24-20)12-15-8-10-17(21)11-9-15/h3-11,13H,12H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 5-[(4-chlorophenyl)methyl]-4-methyl-2-(1-phenylethylamino)-1H-pyrimidin-6-one?
5-[(4-chlorophenyl)methyl]-4-methyl-2-(1-phenylethylamino)-1H-pyrimidin-6-one has a molecular weight of 353.85 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-4-methyl-2-(1-phenylethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136779695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).