4-(methoxymethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one

C10H15N3O2 — CID 4266626

IUPAC4-(methoxymethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
SMILESCOCc1[nH]c(=O)nc2c1CCCCN2
InChIInChI=1S/C10H15N3O2/c1-15-6-8-7-4-2-3-5-11-9(7)13-10(14)12-8/h2-6H2,1H3,(H2,11,12,13,14)
InChIKeyHWMCOCUPWROXLU-UHFFFAOYSA-N
MW209.25 g/mol
LogP0.66
Rot. Bonds2

About 4-(methoxymethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one

4-(methoxymethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one (PubChem CID 4266626) has the molecular formula C10H15N3O2 and a molecular weight of 209.25 g/mol. Its IUPAC name is 4-(methoxymethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one.

Molecular Properties

Compound Name4-(methoxymethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
PubChem CID4266626
Molecular FormulaC10H15N3O2
Molecular Weight209.25 g/mol
Exact Mass209.12
IUPAC Name4-(methoxymethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one
SMILESCOCc1[nH]c(=O)nc2c1CCCCN2
InChIInChI=1S/C10H15N3O2/c1-15-6-8-7-4-2-3-5-11-9(7)13-10(14)12-8/h2-6H2,1H3,(H2,11,12,13,14)
InChIKeyHWMCOCUPWROXLU-UHFFFAOYSA-N
XLogP0.66
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
The IUPAC name of 4-(methoxymethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one (CID 4266626) is 4-(methoxymethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one.
What is the SMILES notation for 4-(methoxymethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
The canonical SMILES for 4-(methoxymethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one is COCc1[nH]c(=O)nc2c1CCCCN2.
What is the InChIKey of 4-(methoxymethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
The InChIKey is HWMCOCUPWROXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2/c1-15-6-8-7-4-2-3-5-11-9(7)13-10(14)12-8/h2-6H2,1H3,(H2,11,12,13,14).
What are the key properties of 4-(methoxymethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one?
4-(methoxymethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one has a molecular weight of 209.25 g/mol, XLogP of 0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepin-2-one is sourced from PubChem (CID 4266626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).