5-chloro-4-(2-methylazepan-1-yl)-1H-pyrimidin-6-one

C11H16ClN3O — CID 136971325

IUPAC5-chloro-4-(2-methylazepan-1-yl)-1H-pyrimidin-6-one
SMILESCC1CCCCCN1c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C11H16ClN3O/c1-8-5-3-2-4-6-15(8)10-9(12)11(16)14-7-13-10/h7-8H,2-6H2,1H3,(H,13,14,16)
InChIKeyYIOGKJCBBNJLOW-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.19
Rot. Bonds1

About 5-chloro-4-(2-methylazepan-1-yl)-1H-pyrimidin-6-one

5-chloro-4-(2-methylazepan-1-yl)-1H-pyrimidin-6-one (PubChem CID 136971325) has the molecular formula C11H16ClN3O and a molecular weight of 241.72 g/mol. Its IUPAC name is 5-chloro-4-(2-methylazepan-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(2-methylazepan-1-yl)-1H-pyrimidin-6-one
PubChem CID136971325
Molecular FormulaC11H16ClN3O
Molecular Weight241.72 g/mol
Exact Mass241.10
IUPAC Name5-chloro-4-(2-methylazepan-1-yl)-1H-pyrimidin-6-one
SMILESCC1CCCCCN1c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C11H16ClN3O/c1-8-5-3-2-4-6-15(8)10-9(12)11(16)14-7-13-10/h7-8H,2-6H2,1H3,(H,13,14,16)
InChIKeyYIOGKJCBBNJLOW-UHFFFAOYSA-N
XLogP2.19
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(2-methylazepan-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(2-methylazepan-1-yl)-1H-pyrimidin-6-one (CID 136971325) is 5-chloro-4-(2-methylazepan-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(2-methylazepan-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(2-methylazepan-1-yl)-1H-pyrimidin-6-one is CC1CCCCCN1c1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-(2-methylazepan-1-yl)-1H-pyrimidin-6-one?
The InChIKey is YIOGKJCBBNJLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O/c1-8-5-3-2-4-6-15(8)10-9(12)11(16)14-7-13-10/h7-8H,2-6H2,1H3,(H,13,14,16).
What are the key properties of 5-chloro-4-(2-methylazepan-1-yl)-1H-pyrimidin-6-one?
5-chloro-4-(2-methylazepan-1-yl)-1H-pyrimidin-6-one has a molecular weight of 241.72 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2-methylazepan-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136971325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).