2-[(2,6-dichlorophenyl)methyl]-5-(3-methoxypiperidine-1-carbonyl)-1H-pyrimidin-6-one

C18H19Cl2N3O3 — CID 70773654

IUPAC2-[(2,6-dichlorophenyl)methyl]-5-(3-methoxypiperidine-1-carbonyl)-1H-pyrimidin-6-one
SMILESCOC1CCCN(C(=O)c2cnc(Cc3c(Cl)cccc3Cl)[nH]c2=O)C1
InChIInChI=1S/C18H19Cl2N3O3/c1-26-11-4-3-7-23(10-11)18(25)13-9-21-16(22-17(13)24)8-12-14(19)5-2-6-15(12)20/h2,5-6,9,11H,3-4,7-8,10H2,1H3,(H,21,22,24)
InChIKeyRAXVXDRFFYAWEX-UHFFFAOYSA-N
MW396.27 g/mol
LogP2.92
Rot. Bonds4

About 2-[(2,6-dichlorophenyl)methyl]-5-(3-methoxypiperidine-1-carbonyl)-1H-pyrimidin-6-one

2-[(2,6-dichlorophenyl)methyl]-5-(3-methoxypiperidine-1-carbonyl)-1H-pyrimidin-6-one (PubChem CID 70773654) has the molecular formula C18H19Cl2N3O3 and a molecular weight of 396.27 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl]-5-(3-methoxypiperidine-1-carbonyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methyl]-5-(3-methoxypiperidine-1-carbonyl)-1H-pyrimidin-6-one
PubChem CID70773654
Molecular FormulaC18H19Cl2N3O3
Molecular Weight396.27 g/mol
Exact Mass395.08
IUPAC Name2-[(2,6-dichlorophenyl)methyl]-5-(3-methoxypiperidine-1-carbonyl)-1H-pyrimidin-6-one
SMILESCOC1CCCN(C(=O)c2cnc(Cc3c(Cl)cccc3Cl)[nH]c2=O)C1
InChIInChI=1S/C18H19Cl2N3O3/c1-26-11-4-3-7-23(10-11)18(25)13-9-21-16(22-17(13)24)8-12-14(19)5-2-6-15(12)20/h2,5-6,9,11H,3-4,7-8,10H2,1H3,(H,21,22,24)
InChIKeyRAXVXDRFFYAWEX-UHFFFAOYSA-N
XLogP2.92
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.27
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-5-(3-methoxypiperidine-1-carbonyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-5-(3-methoxypiperidine-1-carbonyl)-1H-pyrimidin-6-one (CID 70773654) is 2-[(2,6-dichlorophenyl)methyl]-5-(3-methoxypiperidine-1-carbonyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methyl]-5-(3-methoxypiperidine-1-carbonyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methyl]-5-(3-methoxypiperidine-1-carbonyl)-1H-pyrimidin-6-one is COC1CCCN(C(=O)c2cnc(Cc3c(Cl)cccc3Cl)[nH]c2=O)C1.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methyl]-5-(3-methoxypiperidine-1-carbonyl)-1H-pyrimidin-6-one?
The InChIKey is RAXVXDRFFYAWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O3/c1-26-11-4-3-7-23(10-11)18(25)13-9-21-16(22-17(13)24)8-12-14(19)5-2-6-15(12)20/h2,5-6,9,11H,3-4,7-8,10H2,1H3,(H,21,22,24).
What are the key properties of 2-[(2,6-dichlorophenyl)methyl]-5-(3-methoxypiperidine-1-carbonyl)-1H-pyrimidin-6-one?
2-[(2,6-dichlorophenyl)methyl]-5-(3-methoxypiperidine-1-carbonyl)-1H-pyrimidin-6-one has a molecular weight of 396.27 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methyl]-5-(3-methoxypiperidine-1-carbonyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 70773654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).