1-[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methoxyethanone

C14H22N4O2 — CID 97381471

IUPAC1-[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methoxyethanone
SMILESCCN(C)c1ncnc2c1CCN(C(=O)COC)CC2
InChIInChI=1S/C14H22N4O2/c1-4-17(2)14-11-5-7-18(13(19)9-20-3)8-6-12(11)15-10-16-14/h10H,4-9H2,1-3H3
InChIKeyMWNCKBGYAOQBNW-UHFFFAOYSA-N
MW278.36 g/mol
LogP0.51
Rot. Bonds4

About 1-[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methoxyethanone

1-[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methoxyethanone (PubChem CID 97381471) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 1-[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methoxyethanone
PubChem CID97381471
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name1-[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methoxyethanone
SMILESCCN(C)c1ncnc2c1CCN(C(=O)COC)CC2
InChIInChI=1S/C14H22N4O2/c1-4-17(2)14-11-5-7-18(13(19)9-20-3)8-6-12(11)15-10-16-14/h10H,4-9H2,1-3H3
InChIKeyMWNCKBGYAOQBNW-UHFFFAOYSA-N
XLogP0.51
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methoxyethanone with MolForge

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Related Compounds

Cyclopropyl-(4-methyl-2-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
CID 97515625
7-(Ethoxyacetyl)-4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 56879436
5-(2-{4-[(2-methoxyethyl)amino]-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl}-2-oxoethyl)pyrrolidin-2-one
CID 56888253
2-methyl-4-(1,4-oxazepan-4-yl)-7-(pyrrolidin-1-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 56890602
4-[4-(methoxyacetyl)-1,4-diazepan-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 56898681
2-ethyl-4-morpholin-4-yl-7-(pyrrolidin-1-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 56899048
2-{[7-(tetrahydro-2H-pyran-2-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino}ethanol
CID 56900372
1-[4-(Cyclobutylamino)-2-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-hydroxyethanone
CID 56909196
N-(2-{[7-acetyl-2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)acetamide
CID 56909544
N,N,4-trimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide
CID 97381258
4-[ethyl(methyl)amino]-N,N-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide
CID 97381474
[4-[Ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrrolidin-1-ylmethanone
CID 97381475

Frequently Asked Questions

What is the IUPAC name of 1-[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methoxyethanone (CID 97381471) is 1-[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methoxyethanone is CCN(C)c1ncnc2c1CCN(C(=O)COC)CC2.
What is the InChIKey of 1-[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methoxyethanone?
The InChIKey is MWNCKBGYAOQBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-4-17(2)14-11-5-7-18(13(19)9-20-3)8-6-12(11)15-10-16-14/h10H,4-9H2,1-3H3.
What are the key properties of 1-[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methoxyethanone?
1-[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methoxyethanone has a molecular weight of 278.36 g/mol, XLogP of 0.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methoxyethanone is sourced from PubChem (CID 97381471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).