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

C18H20Cl2N4O2 — CID 70727373

IUPAC2-[(2,6-dichlorophenyl)methyl]-5-(4-methyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-6-one
SMILESCN1CCCN(C(=O)c2cnc(Cc3c(Cl)cccc3Cl)[nH]c2=O)CC1
InChIInChI=1S/C18H20Cl2N4O2/c1-23-6-3-7-24(9-8-23)18(26)13-11-21-16(22-17(13)25)10-12-14(19)4-2-5-15(12)20/h2,4-5,11H,3,6-10H2,1H3,(H,21,22,25)
InChIKeyQYTAEOACERIMDF-UHFFFAOYSA-N
MW395.29 g/mol
LogP2.45
Rot. Bonds3

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

2-[(2,6-dichlorophenyl)methyl]-5-(4-methyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-6-one (PubChem CID 70727373) has the molecular formula C18H20Cl2N4O2 and a molecular weight of 395.29 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl]-5-(4-methyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methyl]-5-(4-methyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-6-one
PubChem CID70727373
Molecular FormulaC18H20Cl2N4O2
Molecular Weight395.29 g/mol
Exact Mass394.10
IUPAC Name2-[(2,6-dichlorophenyl)methyl]-5-(4-methyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-6-one
SMILESCN1CCCN(C(=O)c2cnc(Cc3c(Cl)cccc3Cl)[nH]c2=O)CC1
InChIInChI=1S/C18H20Cl2N4O2/c1-23-6-3-7-24(9-8-23)18(26)13-11-21-16(22-17(13)25)10-12-14(19)4-2-5-15(12)20/h2,4-5,11H,3,6-10H2,1H3,(H,21,22,25)
InChIKeyQYTAEOACERIMDF-UHFFFAOYSA-N
XLogP2.45
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.29
LogP ≤ 52.45
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-methyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-5-(4-methyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-6-one (CID 70727373) is 2-[(2,6-dichlorophenyl)methyl]-5-(4-methyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methyl]-5-(4-methyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methyl]-5-(4-methyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-6-one is CN1CCCN(C(=O)c2cnc(Cc3c(Cl)cccc3Cl)[nH]c2=O)CC1.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methyl]-5-(4-methyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-6-one?
The InChIKey is QYTAEOACERIMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N4O2/c1-23-6-3-7-24(9-8-23)18(26)13-11-21-16(22-17(13)25)10-12-14(19)4-2-5-15(12)20/h2,4-5,11H,3,6-10H2,1H3,(H,21,22,25).
What are the key properties of 2-[(2,6-dichlorophenyl)methyl]-5-(4-methyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-6-one?
2-[(2,6-dichlorophenyl)methyl]-5-(4-methyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-6-one has a molecular weight of 395.29 g/mol, XLogP of 2.45, 3 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-methyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 70727373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).