7-cyclobutyl-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

C15H23N3O2 — CID 137167033

IUPAC7-cyclobutyl-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCOCCc1nc2c(c(=O)[nH]1)CCN(C1CCC1)CC2
InChIInChI=1S/C15H23N3O2/c1-20-10-7-14-16-13-6-9-18(11-3-2-4-11)8-5-12(13)15(19)17-14/h11H,2-10H2,1H3,(H,16,17,19)
InChIKeyHFAWOFDQBUAJMF-UHFFFAOYSA-N
MW277.37 g/mol
LogP0.91
Rot. Bonds4

About 7-cyclobutyl-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

7-cyclobutyl-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 137167033) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 7-cyclobutyl-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-cyclobutyl-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID137167033
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name7-cyclobutyl-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCOCCc1nc2c(c(=O)[nH]1)CCN(C1CCC1)CC2
InChIInChI=1S/C15H23N3O2/c1-20-10-7-14-16-13-6-9-18(11-3-2-4-11)8-5-12(13)15(19)17-14/h11H,2-10H2,1H3,(H,16,17,19)
InChIKeyHFAWOFDQBUAJMF-UHFFFAOYSA-N
XLogP0.91
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-cyclobutyl-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one with MolForge

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Related Compounds

2,7-dimethyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136327554
7-(Ethoxymethyl)-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866113
7-(Ethoxymethyl)-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866123
7-(Ethoxymethyl)-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866124
2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-methoxypropyl)acetamide
CID 135896896
2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-ethoxypropyl)acetamide
CID 135896963
5-[1-(4-methoxybutylamino)ethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 135973735
5-[1-[(3-methoxy-2-methylpropyl)amino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 135990215
5-ethyl-2-(2-methoxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136043704
ethyl 3-[1-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)ethylamino]propanoate
CID 136076763
5-[1-(1-methoxypropan-2-ylamino)ethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136091195
5-[1-(3-ethoxypropylamino)ethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136091243

Frequently Asked Questions

What is the IUPAC name of 7-cyclobutyl-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-cyclobutyl-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 137167033) is 7-cyclobutyl-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-cyclobutyl-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-cyclobutyl-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is COCCc1nc2c(c(=O)[nH]1)CCN(C1CCC1)CC2.
What is the InChIKey of 7-cyclobutyl-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is HFAWOFDQBUAJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-20-10-7-14-16-13-6-9-18(11-3-2-4-11)8-5-12(13)15(19)17-14/h11H,2-10H2,1H3,(H,16,17,19).
What are the key properties of 7-cyclobutyl-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
7-cyclobutyl-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 277.37 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclobutyl-2-(2-methoxyethyl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 137167033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).