2,7-dimethyl-5,6,7,8,9,10-hexahydro-3H-pyrimido[4,5-b]azocin-4-one

C11H17N3O — CID 139403160

IUPAC2,7-dimethyl-5,6,7,8,9,10-hexahydro-3H-pyrimido[4,5-b]azocin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CCC(C)CCN2
InChIInChI=1S/C11H17N3O/c1-7-3-4-9-10(12-6-5-7)13-8(2)14-11(9)15/h7H,3-6H2,1-2H3,(H2,12,13,14,15)
InChIKeyKAKHJQFKDKZIQN-UHFFFAOYSA-N
MW207.28 g/mol
LogP1.46
Rot. Bonds

About 2,7-dimethyl-5,6,7,8,9,10-hexahydro-3H-pyrimido[4,5-b]azocin-4-one

2,7-dimethyl-5,6,7,8,9,10-hexahydro-3H-pyrimido[4,5-b]azocin-4-one (PubChem CID 139403160) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is 2,7-dimethyl-5,6,7,8,9,10-hexahydro-3H-pyrimido[4,5-b]azocin-4-one.

Molecular Properties

Compound Name2,7-dimethyl-5,6,7,8,9,10-hexahydro-3H-pyrimido[4,5-b]azocin-4-one
PubChem CID139403160
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name2,7-dimethyl-5,6,7,8,9,10-hexahydro-3H-pyrimido[4,5-b]azocin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CCC(C)CCN2
InChIInChI=1S/C11H17N3O/c1-7-3-4-9-10(12-6-5-7)13-8(2)14-11(9)15/h7H,3-6H2,1-2H3,(H2,12,13,14,15)
InChIKeyKAKHJQFKDKZIQN-UHFFFAOYSA-N
XLogP1.46
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-5,6,7,8,9,10-hexahydro-3H-pyrimido[4,5-b]azocin-4-one?
The IUPAC name of 2,7-dimethyl-5,6,7,8,9,10-hexahydro-3H-pyrimido[4,5-b]azocin-4-one (CID 139403160) is 2,7-dimethyl-5,6,7,8,9,10-hexahydro-3H-pyrimido[4,5-b]azocin-4-one.
What is the SMILES notation for 2,7-dimethyl-5,6,7,8,9,10-hexahydro-3H-pyrimido[4,5-b]azocin-4-one?
The canonical SMILES for 2,7-dimethyl-5,6,7,8,9,10-hexahydro-3H-pyrimido[4,5-b]azocin-4-one is Cc1nc2c(c(=O)[nH]1)CCC(C)CCN2.
What is the InChIKey of 2,7-dimethyl-5,6,7,8,9,10-hexahydro-3H-pyrimido[4,5-b]azocin-4-one?
The InChIKey is KAKHJQFKDKZIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O/c1-7-3-4-9-10(12-6-5-7)13-8(2)14-11(9)15/h7H,3-6H2,1-2H3,(H2,12,13,14,15).
What are the key properties of 2,7-dimethyl-5,6,7,8,9,10-hexahydro-3H-pyrimido[4,5-b]azocin-4-one?
2,7-dimethyl-5,6,7,8,9,10-hexahydro-3H-pyrimido[4,5-b]azocin-4-one has a molecular weight of 207.28 g/mol, XLogP of 1.46, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-5,6,7,8,9,10-hexahydro-3H-pyrimido[4,5-b]azocin-4-one is sourced from PubChem (CID 139403160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).