tert-butyl 4-oxo-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate

C16H25N3O3 — CID 137241668

IUPACtert-butyl 4-oxo-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate
SMILESCC(C)c1nc2c(c(=O)[nH]1)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C16H25N3O3/c1-10(2)13-17-12-7-9-19(15(21)22-16(3,4)5)8-6-11(12)14(20)18-13/h10H,6-9H2,1-5H3,(H,17,18,20)
InChIKeyQDVWNSABTAIWRO-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.23
Rot. Bonds1

About tert-butyl 4-oxo-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate

tert-butyl 4-oxo-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate (PubChem CID 137241668) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is tert-butyl 4-oxo-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-oxo-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate
PubChem CID137241668
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Nametert-butyl 4-oxo-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate
SMILESCC(C)c1nc2c(c(=O)[nH]1)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C16H25N3O3/c1-10(2)13-17-12-7-9-19(15(21)22-16(3,4)5)8-6-11(12)14(20)18-13/h10H,6-9H2,1-5H3,(H,17,18,20)
InChIKeyQDVWNSABTAIWRO-UHFFFAOYSA-N
XLogP2.23
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxo-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate?
The IUPAC name of tert-butyl 4-oxo-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate (CID 137241668) is tert-butyl 4-oxo-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate.
What is the SMILES notation for tert-butyl 4-oxo-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate?
The canonical SMILES for tert-butyl 4-oxo-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate is CC(C)c1nc2c(c(=O)[nH]1)CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 4-oxo-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate?
The InChIKey is QDVWNSABTAIWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-10(2)13-17-12-7-9-19(15(21)22-16(3,4)5)8-6-11(12)14(20)18-13/h10H,6-9H2,1-5H3,(H,17,18,20).
What are the key properties of tert-butyl 4-oxo-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate?
tert-butyl 4-oxo-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate has a molecular weight of 307.39 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxo-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate is sourced from PubChem (CID 137241668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).