4-[azepan-4-yl(methyl)amino]-5-chloro-1H-pyrimidin-6-one

C11H17ClN4O — CID 136850113

IUPAC4-[azepan-4-yl(methyl)amino]-5-chloro-1H-pyrimidin-6-one
SMILESCN(c1nc[nH]c(=O)c1Cl)C1CCCNCC1
InChIInChI=1S/C11H17ClN4O/c1-16(8-3-2-5-13-6-4-8)10-9(12)11(17)15-7-14-10/h7-8,13H,2-6H2,1H3,(H,14,15,17)
InChIKeyAPADHVJYHANGIR-UHFFFAOYSA-N
MW256.74 g/mol
LogP1.00
Rot. Bonds2

About 4-[azepan-4-yl(methyl)amino]-5-chloro-1H-pyrimidin-6-one

4-[azepan-4-yl(methyl)amino]-5-chloro-1H-pyrimidin-6-one (PubChem CID 136850113) has the molecular formula C11H17ClN4O and a molecular weight of 256.74 g/mol. Its IUPAC name is 4-[azepan-4-yl(methyl)amino]-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[azepan-4-yl(methyl)amino]-5-chloro-1H-pyrimidin-6-one
PubChem CID136850113
Molecular FormulaC11H17ClN4O
Molecular Weight256.74 g/mol
Exact Mass256.11
IUPAC Name4-[azepan-4-yl(methyl)amino]-5-chloro-1H-pyrimidin-6-one
SMILESCN(c1nc[nH]c(=O)c1Cl)C1CCCNCC1
InChIInChI=1S/C11H17ClN4O/c1-16(8-3-2-5-13-6-4-8)10-9(12)11(17)15-7-14-10/h7-8,13H,2-6H2,1H3,(H,14,15,17)
InChIKeyAPADHVJYHANGIR-UHFFFAOYSA-N
XLogP1.00
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.74
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[azepan-4-yl(methyl)amino]-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-[azepan-4-yl(methyl)amino]-5-chloro-1H-pyrimidin-6-one (CID 136850113) is 4-[azepan-4-yl(methyl)amino]-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[azepan-4-yl(methyl)amino]-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-[azepan-4-yl(methyl)amino]-5-chloro-1H-pyrimidin-6-one is CN(c1nc[nH]c(=O)c1Cl)C1CCCNCC1.
What is the InChIKey of 4-[azepan-4-yl(methyl)amino]-5-chloro-1H-pyrimidin-6-one?
The InChIKey is APADHVJYHANGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN4O/c1-16(8-3-2-5-13-6-4-8)10-9(12)11(17)15-7-14-10/h7-8,13H,2-6H2,1H3,(H,14,15,17).
What are the key properties of 4-[azepan-4-yl(methyl)amino]-5-chloro-1H-pyrimidin-6-one?
4-[azepan-4-yl(methyl)amino]-5-chloro-1H-pyrimidin-6-one has a molecular weight of 256.74 g/mol, XLogP of 1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[azepan-4-yl(methyl)amino]-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 136850113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).