2-(benzylamino)-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one

C20H21N3O — CID 135547392

IUPAC2-(benzylamino)-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one
SMILESCc1ccc(Cc2c(C)nc(NCc3ccccc3)[nH]c2=O)cc1
InChIInChI=1S/C20H21N3O/c1-14-8-10-16(11-9-14)12-18-15(2)22-20(23-19(18)24)21-13-17-6-4-3-5-7-17/h3-11H,12-13H2,1-2H3,(H2,21,22,23,24)
InChIKeyMSSXRQQFEOCTAL-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.59
Rot. Bonds5

About 2-(benzylamino)-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one

2-(benzylamino)-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one (PubChem CID 135547392) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is 2-(benzylamino)-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(benzylamino)-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one
PubChem CID135547392
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name2-(benzylamino)-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one
SMILESCc1ccc(Cc2c(C)nc(NCc3ccccc3)[nH]c2=O)cc1
InChIInChI=1S/C20H21N3O/c1-14-8-10-16(11-9-14)12-18-15(2)22-20(23-19(18)24)21-13-17-6-4-3-5-7-17/h3-11H,12-13H2,1-2H3,(H2,21,22,23,24)
InChIKeyMSSXRQQFEOCTAL-UHFFFAOYSA-N
XLogP3.59
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-(benzylamino)-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one (CID 135547392) is 2-(benzylamino)-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(benzylamino)-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-(benzylamino)-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one is Cc1ccc(Cc2c(C)nc(NCc3ccccc3)[nH]c2=O)cc1.
What is the InChIKey of 2-(benzylamino)-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one?
The InChIKey is MSSXRQQFEOCTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O/c1-14-8-10-16(11-9-14)12-18-15(2)22-20(23-19(18)24)21-13-17-6-4-3-5-7-17/h3-11H,12-13H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 2-(benzylamino)-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one?
2-(benzylamino)-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one has a molecular weight of 319.41 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135547392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).