2-[(3,4-dimethoxyphenyl)methylamino]-4-pyridin-4-yl-1H-pyrimidin-6-one

C18H18N4O3 — CID 135484550

IUPAC2-[(3,4-dimethoxyphenyl)methylamino]-4-pyridin-4-yl-1H-pyrimidin-6-one
SMILESCOc1ccc(CNc2nc(-c3ccncc3)cc(=O)[nH]2)cc1OC
InChIInChI=1S/C18H18N4O3/c1-24-15-4-3-12(9-16(15)25-2)11-20-18-21-14(10-17(23)22-18)13-5-7-19-8-6-13/h3-10H,11H2,1-2H3,(H2,20,21,22,23)
InChIKeyHPORXIXQGSUWKD-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.46
Rot. Bonds6

About 2-[(3,4-dimethoxyphenyl)methylamino]-4-pyridin-4-yl-1H-pyrimidin-6-one

2-[(3,4-dimethoxyphenyl)methylamino]-4-pyridin-4-yl-1H-pyrimidin-6-one (PubChem CID 135484550) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methylamino]-4-pyridin-4-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methylamino]-4-pyridin-4-yl-1H-pyrimidin-6-one
PubChem CID135484550
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name2-[(3,4-dimethoxyphenyl)methylamino]-4-pyridin-4-yl-1H-pyrimidin-6-one
SMILESCOc1ccc(CNc2nc(-c3ccncc3)cc(=O)[nH]2)cc1OC
InChIInChI=1S/C18H18N4O3/c1-24-15-4-3-12(9-16(15)25-2)11-20-18-21-14(10-17(23)22-18)13-5-7-19-8-6-13/h3-10H,11H2,1-2H3,(H2,20,21,22,23)
InChIKeyHPORXIXQGSUWKD-UHFFFAOYSA-N
XLogP2.46
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(4-methoxyphenyl)ethylamino]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 135406996
4-pyridin-4-yl-2-[[4-(trifluoromethyl)phenyl]methylamino]-1H-pyrimidin-6-one
CID 135484464
2-(2-methoxyethylamino)-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 136741034
tert-butyl N-[[3-[[(6-oxo-4-pyridin-4-yl-1H-pyrimidin-2-yl)amino]methyl]phenyl]methyl]carbamate
CID 135542913
2-[2-(4-fluorophenyl)ethylamino]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 135433523
4-[(3,4-dimethoxyphenyl)methylamino]-2-methyl-1H-pyrimidin-6-one
CID 136974051
2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-hydroxy-1H-pyrimidin-6-one
CID 2727844
2-[(3-ethoxy-4-methoxyphenyl)methylamino]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136741427
2-(3-naphthalen-2-ylpropylamino)-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 135443433
N-[(3,4-dimethoxyphenyl)methyl]pyrimidin-2-amine
CID 2446536
2-[(2-methoxyphenyl)methyl]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 135494244
1-tert-butyl-6-[(3,4-dimethoxyphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137264574

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methylamino]-4-pyridin-4-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methylamino]-4-pyridin-4-yl-1H-pyrimidin-6-one (CID 135484550) is 2-[(3,4-dimethoxyphenyl)methylamino]-4-pyridin-4-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methylamino]-4-pyridin-4-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methylamino]-4-pyridin-4-yl-1H-pyrimidin-6-one is COc1ccc(CNc2nc(-c3ccncc3)cc(=O)[nH]2)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methylamino]-4-pyridin-4-yl-1H-pyrimidin-6-one?
The InChIKey is HPORXIXQGSUWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-24-15-4-3-12(9-16(15)25-2)11-20-18-21-14(10-17(23)22-18)13-5-7-19-8-6-13/h3-10H,11H2,1-2H3,(H2,20,21,22,23).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methylamino]-4-pyridin-4-yl-1H-pyrimidin-6-one?
2-[(3,4-dimethoxyphenyl)methylamino]-4-pyridin-4-yl-1H-pyrimidin-6-one has a molecular weight of 338.37 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methylamino]-4-pyridin-4-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135484550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).