2,2-dimethylpropyl 2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate

C16H25N3O3 — CID 50985145

IUPAC2,2-dimethylpropyl 2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
SMILESCc1nc2c(c(=O)n1C)CCN(C(=O)OCC(C)(C)C)CC2
InChIInChI=1S/C16H25N3O3/c1-11-17-13-7-9-19(15(21)22-10-16(2,3)4)8-6-12(13)14(20)18(11)5/h6-10H2,1-5H3
InChIKeyKVGZXKUWYPNSCF-UHFFFAOYSA-N
MW307.39 g/mol
LogP1.67
Rot. Bonds1

About 2,2-dimethylpropyl 2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate

2,2-dimethylpropyl 2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate (PubChem CID 50985145) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropyl 2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
PubChem CID50985145
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name2,2-dimethylpropyl 2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
SMILESCc1nc2c(c(=O)n1C)CCN(C(=O)OCC(C)(C)C)CC2
InChIInChI=1S/C16H25N3O3/c1-11-17-13-7-9-19(15(21)22-10-16(2,3)4)8-6-12(13)14(20)18(11)5/h6-10H2,1-5H3
InChIKeyKVGZXKUWYPNSCF-UHFFFAOYSA-N
XLogP1.67
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,2-dimethylpropyl 2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
The IUPAC name of 2,2-dimethylpropyl 2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate (CID 50985145) is 2,2-dimethylpropyl 2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate.
What is the SMILES notation for 2,2-dimethylpropyl 2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
The canonical SMILES for 2,2-dimethylpropyl 2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate is Cc1nc2c(c(=O)n1C)CCN(C(=O)OCC(C)(C)C)CC2.
What is the InChIKey of 2,2-dimethylpropyl 2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
The InChIKey is KVGZXKUWYPNSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-11-17-13-7-9-19(15(21)22-10-16(2,3)4)8-6-12(13)14(20)18(11)5/h6-10H2,1-5H3.
What are the key properties of 2,2-dimethylpropyl 2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
2,2-dimethylpropyl 2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate has a molecular weight of 307.39 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate is sourced from PubChem (CID 50985145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).