3-(5-amino-4-chloro-6-oxopyrimidin-1-yl)azepan-2-one

C10H13ClN4O2 — CID 114582780

IUPAC3-(5-amino-4-chloro-6-oxopyrimidin-1-yl)azepan-2-one
SMILESNc1c(Cl)ncn(C2CCCCNC2=O)c1=O
InChIInChI=1S/C10H13ClN4O2/c11-8-7(12)10(17)15(5-14-8)6-3-1-2-4-13-9(6)16/h5-6H,1-4,12H2,(H,13,16)
InChIKeyZVNLDCAYKXAPBL-UHFFFAOYSA-N
MW256.69 g/mol
LogP0.32
Rot. Bonds1

About 3-(5-amino-4-chloro-6-oxopyrimidin-1-yl)azepan-2-one

3-(5-amino-4-chloro-6-oxopyrimidin-1-yl)azepan-2-one (PubChem CID 114582780) has the molecular formula C10H13ClN4O2 and a molecular weight of 256.69 g/mol. Its IUPAC name is 3-(5-amino-4-chloro-6-oxopyrimidin-1-yl)azepan-2-one.

Molecular Properties

Compound Name3-(5-amino-4-chloro-6-oxopyrimidin-1-yl)azepan-2-one
PubChem CID114582780
Molecular FormulaC10H13ClN4O2
Molecular Weight256.69 g/mol
Exact Mass256.07
IUPAC Name3-(5-amino-4-chloro-6-oxopyrimidin-1-yl)azepan-2-one
SMILESNc1c(Cl)ncn(C2CCCCNC2=O)c1=O
InChIInChI=1S/C10H13ClN4O2/c11-8-7(12)10(17)15(5-14-8)6-3-1-2-4-13-9(6)16/h5-6H,1-4,12H2,(H,13,16)
InChIKeyZVNLDCAYKXAPBL-UHFFFAOYSA-N
XLogP0.32
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-N-butylpropanamide
CID 113604264
5-Amino-3-[2-(azepan-1-yl)-2-oxoethyl]-6-chloropyrimidin-4-one
CID 113604272
2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-N-cyclopentylpropanamide
CID 113604279
2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-N-pentylpropanamide
CID 113604291
2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-N-pentan-2-ylacetamide
CID 113604300
3-(4-Chloro-2-methyl-6-oxopyrimidin-1-yl)azepan-2-one
CID 114581909
3-(4-Chloro-6-oxopyrimidin-1-yl)azepan-2-one
CID 114582350
2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-N-cycloheptylacetamide
CID 114582484
2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-N-cyclohexylpropanamide
CID 114582556
2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-N-cyclohexylacetamide
CID 114582650
5-Amino-3-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-chloropyrimidin-4-one
CID 114582751
2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-N-pentan-2-ylpropanamide
CID 114582801

Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-4-chloro-6-oxopyrimidin-1-yl)azepan-2-one?
The IUPAC name of 3-(5-amino-4-chloro-6-oxopyrimidin-1-yl)azepan-2-one (CID 114582780) is 3-(5-amino-4-chloro-6-oxopyrimidin-1-yl)azepan-2-one.
What is the SMILES notation for 3-(5-amino-4-chloro-6-oxopyrimidin-1-yl)azepan-2-one?
The canonical SMILES for 3-(5-amino-4-chloro-6-oxopyrimidin-1-yl)azepan-2-one is Nc1c(Cl)ncn(C2CCCCNC2=O)c1=O.
What is the InChIKey of 3-(5-amino-4-chloro-6-oxopyrimidin-1-yl)azepan-2-one?
The InChIKey is ZVNLDCAYKXAPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4O2/c11-8-7(12)10(17)15(5-14-8)6-3-1-2-4-13-9(6)16/h5-6H,1-4,12H2,(H,13,16).
What are the key properties of 3-(5-amino-4-chloro-6-oxopyrimidin-1-yl)azepan-2-one?
3-(5-amino-4-chloro-6-oxopyrimidin-1-yl)azepan-2-one has a molecular weight of 256.69 g/mol, XLogP of 0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-4-chloro-6-oxopyrimidin-1-yl)azepan-2-one is sourced from PubChem (CID 114582780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).