2-[[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]methyl]-4-methyl-1H-pyrimidin-6-one

C18H22ClN3O3 — CID 135966184

IUPAC2-[[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]methyl]-4-methyl-1H-pyrimidin-6-one
SMILESC=CCOc1c(Cl)cc(CNCc2nc(C)cc(=O)[nH]2)cc1OCC
InChIInChI=1S/C18H22ClN3O3/c1-4-6-25-18-14(19)8-13(9-15(18)24-5-2)10-20-11-16-21-12(3)7-17(23)22-16/h4,7-9,20H,1,5-6,10-11H2,2-3H3,(H,21,22,23)
InChIKeyXQYSCFWHWOWNPP-UHFFFAOYSA-N
MW363.85 g/mol
LogP2.99
Rot. Bonds9

About 2-[[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]methyl]-4-methyl-1H-pyrimidin-6-one

2-[[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]methyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135966184) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is 2-[[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]methyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]methyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID135966184
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Name2-[[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]methyl]-4-methyl-1H-pyrimidin-6-one
SMILESC=CCOc1c(Cl)cc(CNCc2nc(C)cc(=O)[nH]2)cc1OCC
InChIInChI=1S/C18H22ClN3O3/c1-4-6-25-18-14(19)8-13(9-15(18)24-5-2)10-20-11-16-21-12(3)7-17(23)22-16/h4,7-9,20H,1,5-6,10-11H2,2-3H3,(H,21,22,23)
InChIKeyXQYSCFWHWOWNPP-UHFFFAOYSA-N
XLogP2.99
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]methyl]-4-methyl-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1H-benzimidazol-2-ylmethyl)-1-(3-chloro-5-ethoxy-4-methoxyphenyl)methanamine
CID 66526739
(3S)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]azepan-2-one
CID 46993201
N-(1H-benzimidazol-2-ylmethyl)-1-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methanamine
CID 66526764
3-chloro-N-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methyl]-2-methylaniline
CID 126123769
1-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methyl]-2-phenylhydrazine
CID 169385759
N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(4-methylphenyl)methanamine;hydrochloride
CID 17332568
N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine
CID 2958646
2-[(2Z)-2-[(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 136787034
5-[(3-chloro-4,5-diethoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride
CID 17060009
N'-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215707
2-[2-chloro-6-ethoxy-4-(ethylaminomethyl)phenoxy]acetic acid
CID 102535900
N'-[(3-chloro-4,5-diethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215598

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]methyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]methyl]-4-methyl-1H-pyrimidin-6-one (CID 135966184) is 2-[[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]methyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]methyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]methyl]-4-methyl-1H-pyrimidin-6-one is C=CCOc1c(Cl)cc(CNCc2nc(C)cc(=O)[nH]2)cc1OCC.
What is the InChIKey of 2-[[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]methyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is XQYSCFWHWOWNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3/c1-4-6-25-18-14(19)8-13(9-15(18)24-5-2)10-20-11-16-21-12(3)7-17(23)22-16/h4,7-9,20H,1,5-6,10-11H2,2-3H3,(H,21,22,23).
What are the key properties of 2-[[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]methyl]-4-methyl-1H-pyrimidin-6-one?
2-[[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]methyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 363.85 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]methyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135966184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).