4-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,4-diazepan-2-one

C11H15ClN4O — CID 80664842

IUPAC4-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,4-diazepan-2-one
SMILESCc1cc(Cl)nc(CN2CCCNC(=O)C2)n1
InChIInChI=1S/C11H15ClN4O/c1-8-5-9(12)15-10(14-8)6-16-4-2-3-13-11(17)7-16/h5H,2-4,6-7H2,1H3,(H,13,17)
InChIKeyPOKZNELCMQTKTD-UHFFFAOYSA-N
MW254.72 g/mol
LogP0.76
Rot. Bonds2

About 4-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,4-diazepan-2-one

4-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,4-diazepan-2-one (PubChem CID 80664842) has the molecular formula C11H15ClN4O and a molecular weight of 254.72 g/mol. Its IUPAC name is 4-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,4-diazepan-2-one
PubChem CID80664842
Molecular FormulaC11H15ClN4O
Molecular Weight254.72 g/mol
Exact Mass254.09
IUPAC Name4-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,4-diazepan-2-one
SMILESCc1cc(Cl)nc(CN2CCCNC(=O)C2)n1
InChIInChI=1S/C11H15ClN4O/c1-8-5-9(12)15-10(14-8)6-16-4-2-3-13-11(17)7-16/h5H,2-4,6-7H2,1H3,(H,13,17)
InChIKeyPOKZNELCMQTKTD-UHFFFAOYSA-N
XLogP0.76
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,4-diazepan-2-one (CID 80664842) is 4-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,4-diazepan-2-one is Cc1cc(Cl)nc(CN2CCCNC(=O)C2)n1.
What is the InChIKey of 4-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,4-diazepan-2-one?
The InChIKey is POKZNELCMQTKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4O/c1-8-5-9(12)15-10(14-8)6-16-4-2-3-13-11(17)7-16/h5H,2-4,6-7H2,1H3,(H,13,17).
What are the key properties of 4-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,4-diazepan-2-one?
4-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,4-diazepan-2-one has a molecular weight of 254.72 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,4-diazepan-2-one is sourced from PubChem (CID 80664842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).