ethyl 2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)acetate

C14H21N3O3 — CID 50953421

IUPACethyl 2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)acetate
SMILESCCOC(=O)CN1CCc2nc(C)n(C)c(=O)c2CC1
InChIInChI=1S/C14H21N3O3/c1-4-20-13(18)9-17-7-5-11-12(6-8-17)15-10(2)16(3)14(11)19/h4-9H2,1-3H3
InChIKeyLYPAEBSDZBRQLI-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.05
Rot. Bonds3

About ethyl 2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)acetate

ethyl 2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)acetate (PubChem CID 50953421) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is ethyl 2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)acetate
PubChem CID50953421
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Nameethyl 2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)acetate
SMILESCCOC(=O)CN1CCc2nc(C)n(C)c(=O)c2CC1
InChIInChI=1S/C14H21N3O3/c1-4-20-13(18)9-17-7-5-11-12(6-8-17)15-10(2)16(3)14(11)19/h4-9H2,1-3H3
InChIKeyLYPAEBSDZBRQLI-UHFFFAOYSA-N
XLogP0.05
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 2-[1-(2-ethoxy-2-oxoethyl)-5-ethyl-2-methyl-6-oxopyrimidin-4-yl]acetate
CID 4994257
Ethyl 2-[2-methyl-6-oxo-4,5-di(propan-2-yl)pyrimidin-1-yl]acetate
CID 70301496
Methyl 3-ethyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate
CID 91152388
Ethyl 2-[6-oxo-4,5-di(propan-2-yl)pyrimidin-1-yl]acetate
CID 143642134
7-(butoxyacetyl)-2,3-dimethyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 50970738
2,3-dimethyl-7-(3-morpholin-4-ylpropanoyl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 50974041
2,2-dimethylpropyl 2,3-dimethyl-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepine-7-carboxylate
CID 50985145
2-(5-Ethyl-2,4-dimethyl-6-oxopyrimidin-1(6H)-yl)acetic acid
CID 97628343
2,3-dimethyl-7-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 118777102
ethyl 2-[1-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)ethylamino]acetate
CID 136091209
ethyl 2-[1-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)ethylamino]propanoate
CID 136120220
[[(2,4-Dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl](2-methoxyethyl)amino]acetic acid
CID 137025295

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)acetate?
The IUPAC name of ethyl 2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)acetate (CID 50953421) is ethyl 2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)acetate.
What is the SMILES notation for ethyl 2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)acetate?
The canonical SMILES for ethyl 2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)acetate is CCOC(=O)CN1CCc2nc(C)n(C)c(=O)c2CC1.
What is the InChIKey of ethyl 2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)acetate?
The InChIKey is LYPAEBSDZBRQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-4-20-13(18)9-17-7-5-11-12(6-8-17)15-10(2)16(3)14(11)19/h4-9H2,1-3H3.
What are the key properties of ethyl 2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)acetate?
ethyl 2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)acetate has a molecular weight of 279.34 g/mol, XLogP of 0.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)acetate is sourced from PubChem (CID 50953421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).