4-chloro-2-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

C9H12ClN3O — CID 117101171

IUPAC4-chloro-2-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESCOc1nc(Cl)c2c(n1)CCNCC2
InChIInChI=1S/C9H12ClN3O/c1-14-9-12-7-3-5-11-4-2-6(7)8(10)13-9/h11H,2-5H2,1H3
InChIKeyDFAAVGSIHQIYMB-UHFFFAOYSA-N
MW213.67 g/mol
LogP0.83
Rot. Bonds1

About 4-chloro-2-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

4-chloro-2-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (PubChem CID 117101171) has the molecular formula C9H12ClN3O and a molecular weight of 213.67 g/mol. Its IUPAC name is 4-chloro-2-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.

Molecular Properties

Compound Name4-chloro-2-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
PubChem CID117101171
Molecular FormulaC9H12ClN3O
Molecular Weight213.67 g/mol
Exact Mass213.07
IUPAC Name4-chloro-2-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESCOc1nc(Cl)c2c(n1)CCNCC2
InChIInChI=1S/C9H12ClN3O/c1-14-9-12-7-3-5-11-4-2-6(7)8(10)13-9/h11H,2-5H2,1H3
InChIKeyDFAAVGSIHQIYMB-UHFFFAOYSA-N
XLogP0.83
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.67
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The IUPAC name of 4-chloro-2-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (CID 117101171) is 4-chloro-2-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.
What is the SMILES notation for 4-chloro-2-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The canonical SMILES for 4-chloro-2-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is COc1nc(Cl)c2c(n1)CCNCC2.
What is the InChIKey of 4-chloro-2-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The InChIKey is DFAAVGSIHQIYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O/c1-14-9-12-7-3-5-11-4-2-6(7)8(10)13-9/h11H,2-5H2,1H3.
What are the key properties of 4-chloro-2-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
4-chloro-2-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine has a molecular weight of 213.67 g/mol, XLogP of 0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is sourced from PubChem (CID 117101171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).