2-[(2,6-dichlorophenyl)methyl]-5-(4-ethoxypiperidine-1-carbonyl)-1H-pyrimidin-6-one

C19H21Cl2N3O3 — CID 70708244

IUPAC2-[(2,6-dichlorophenyl)methyl]-5-(4-ethoxypiperidine-1-carbonyl)-1H-pyrimidin-6-one
SMILESCCOC1CCN(C(=O)c2cnc(Cc3c(Cl)cccc3Cl)[nH]c2=O)CC1
InChIInChI=1S/C19H21Cl2N3O3/c1-2-27-12-6-8-24(9-7-12)19(26)14-11-22-17(23-18(14)25)10-13-15(20)4-3-5-16(13)21/h3-5,11-12H,2,6-10H2,1H3,(H,22,23,25)
InChIKeyLDSIVRKVYUBYJX-UHFFFAOYSA-N
MW410.30 g/mol
LogP3.31
Rot. Bonds5

About 2-[(2,6-dichlorophenyl)methyl]-5-(4-ethoxypiperidine-1-carbonyl)-1H-pyrimidin-6-one

2-[(2,6-dichlorophenyl)methyl]-5-(4-ethoxypiperidine-1-carbonyl)-1H-pyrimidin-6-one (PubChem CID 70708244) has the molecular formula C19H21Cl2N3O3 and a molecular weight of 410.30 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl]-5-(4-ethoxypiperidine-1-carbonyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methyl]-5-(4-ethoxypiperidine-1-carbonyl)-1H-pyrimidin-6-one
PubChem CID70708244
Molecular FormulaC19H21Cl2N3O3
Molecular Weight410.30 g/mol
Exact Mass409.10
IUPAC Name2-[(2,6-dichlorophenyl)methyl]-5-(4-ethoxypiperidine-1-carbonyl)-1H-pyrimidin-6-one
SMILESCCOC1CCN(C(=O)c2cnc(Cc3c(Cl)cccc3Cl)[nH]c2=O)CC1
InChIInChI=1S/C19H21Cl2N3O3/c1-2-27-12-6-8-24(9-7-12)19(26)14-11-22-17(23-18(14)25)10-13-15(20)4-3-5-16(13)21/h3-5,11-12H,2,6-10H2,1H3,(H,22,23,25)
InChIKeyLDSIVRKVYUBYJX-UHFFFAOYSA-N
XLogP3.31
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.30
LogP ≤ 53.31
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-(4-ethoxypiperidine-1-carbonyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-5-(4-ethoxypiperidine-1-carbonyl)-1H-pyrimidin-6-one (CID 70708244) is 2-[(2,6-dichlorophenyl)methyl]-5-(4-ethoxypiperidine-1-carbonyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methyl]-5-(4-ethoxypiperidine-1-carbonyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methyl]-5-(4-ethoxypiperidine-1-carbonyl)-1H-pyrimidin-6-one is CCOC1CCN(C(=O)c2cnc(Cc3c(Cl)cccc3Cl)[nH]c2=O)CC1.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methyl]-5-(4-ethoxypiperidine-1-carbonyl)-1H-pyrimidin-6-one?
The InChIKey is LDSIVRKVYUBYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O3/c1-2-27-12-6-8-24(9-7-12)19(26)14-11-22-17(23-18(14)25)10-13-15(20)4-3-5-16(13)21/h3-5,11-12H,2,6-10H2,1H3,(H,22,23,25).
What are the key properties of 2-[(2,6-dichlorophenyl)methyl]-5-(4-ethoxypiperidine-1-carbonyl)-1H-pyrimidin-6-one?
2-[(2,6-dichlorophenyl)methyl]-5-(4-ethoxypiperidine-1-carbonyl)-1H-pyrimidin-6-one has a molecular weight of 410.30 g/mol, XLogP of 3.31, 5 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-(4-ethoxypiperidine-1-carbonyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 70708244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).