2-(benzylamino)-4-(4-methoxyphenyl)-1H-pyrimidin-6-one

C18H17N3O2 — CID 135414572

IUPAC2-(benzylamino)-4-(4-methoxyphenyl)-1H-pyrimidin-6-one
SMILESCOc1ccc(-c2cc(=O)[nH]c(NCc3ccccc3)n2)cc1
InChIInChI=1S/C18H17N3O2/c1-23-15-9-7-14(8-10-15)16-11-17(22)21-18(20-16)19-12-13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H2,19,20,21,22)
InChIKeyOHGBZWGNOKFZCP-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.06
Rot. Bonds5

About 2-(benzylamino)-4-(4-methoxyphenyl)-1H-pyrimidin-6-one

2-(benzylamino)-4-(4-methoxyphenyl)-1H-pyrimidin-6-one (PubChem CID 135414572) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-(benzylamino)-4-(4-methoxyphenyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(benzylamino)-4-(4-methoxyphenyl)-1H-pyrimidin-6-one
PubChem CID135414572
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name2-(benzylamino)-4-(4-methoxyphenyl)-1H-pyrimidin-6-one
SMILESCOc1ccc(-c2cc(=O)[nH]c(NCc3ccccc3)n2)cc1
InChIInChI=1S/C18H17N3O2/c1-23-15-9-7-14(8-10-15)16-11-17(22)21-18(20-16)19-12-13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H2,19,20,21,22)
InChIKeyOHGBZWGNOKFZCP-UHFFFAOYSA-N
XLogP3.06
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[[5-[(4-Fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 11950660
2-[2-[[5-[(4-Ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 11951384
N-((4-Methoxyphenyl)methyl)-N',N''-dimethylguanidine
CID 42765
6-[(2-Aminoethyl)amino]-3-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydro-1,3,5-triazine-2,4-dione
CID 25138121
4(1H)-Pyrimidinone, 2-butoxy-6-((4-methoxyphenyl)methyl)-
CID 135538688
1-(2-(1,5-Bis(4-methoxybenzyl)-4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazin-2-ylamino)ethyl)guanidine
CID 45268077
2-[2-[[1-Benzyl-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 90677466
2-[2-[[1-[(4-Methoxyphenyl)methyl]-5-[(4-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 90677467
2-[2-[[5-[(4-Methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 90677474
2-[2-[[1-[(4-Fluorophenyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 90677475
2-[2-[[1-[(4-Iodophenyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 90677479
2-[2-[[5-[(4-Iodophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 90677480

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-4-(4-methoxyphenyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(benzylamino)-4-(4-methoxyphenyl)-1H-pyrimidin-6-one (CID 135414572) is 2-(benzylamino)-4-(4-methoxyphenyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(benzylamino)-4-(4-methoxyphenyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(benzylamino)-4-(4-methoxyphenyl)-1H-pyrimidin-6-one is COc1ccc(-c2cc(=O)[nH]c(NCc3ccccc3)n2)cc1.
What is the InChIKey of 2-(benzylamino)-4-(4-methoxyphenyl)-1H-pyrimidin-6-one?
The InChIKey is OHGBZWGNOKFZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-23-15-9-7-14(8-10-15)16-11-17(22)21-18(20-16)19-12-13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H2,19,20,21,22).
What are the key properties of 2-(benzylamino)-4-(4-methoxyphenyl)-1H-pyrimidin-6-one?
2-(benzylamino)-4-(4-methoxyphenyl)-1H-pyrimidin-6-one has a molecular weight of 307.35 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-4-(4-methoxyphenyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135414572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).