2,6-dimethyl-3,5,7,8-tetrahydropyrimido[5,4-f][1,4]oxazepin-4-one

C9H13N3O2 — CID 171568572

IUPAC2,6-dimethyl-3,5,7,8-tetrahydropyrimido[5,4-f][1,4]oxazepin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CN(C)CCO2
InChIInChI=1S/C9H13N3O2/c1-6-10-8(13)7-5-12(2)3-4-14-9(7)11-6/h3-5H2,1-2H3,(H,10,11,13)
InChIKeyBBWZNIDAXDUQLC-UHFFFAOYSA-N
MW195.22 g/mol
LogP-0.10
Rot. Bonds

About 2,6-dimethyl-3,5,7,8-tetrahydropyrimido[5,4-f][1,4]oxazepin-4-one

2,6-dimethyl-3,5,7,8-tetrahydropyrimido[5,4-f][1,4]oxazepin-4-one (PubChem CID 171568572) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 2,6-dimethyl-3,5,7,8-tetrahydropyrimido[5,4-f][1,4]oxazepin-4-one.

Molecular Properties

Compound Name2,6-dimethyl-3,5,7,8-tetrahydropyrimido[5,4-f][1,4]oxazepin-4-one
PubChem CID171568572
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name2,6-dimethyl-3,5,7,8-tetrahydropyrimido[5,4-f][1,4]oxazepin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CN(C)CCO2
InChIInChI=1S/C9H13N3O2/c1-6-10-8(13)7-5-12(2)3-4-14-9(7)11-6/h3-5H2,1-2H3,(H,10,11,13)
InChIKeyBBWZNIDAXDUQLC-UHFFFAOYSA-N
XLogP-0.10
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-3,5,7,8-tetrahydropyrimido[5,4-f][1,4]oxazepin-4-one?
The IUPAC name of 2,6-dimethyl-3,5,7,8-tetrahydropyrimido[5,4-f][1,4]oxazepin-4-one (CID 171568572) is 2,6-dimethyl-3,5,7,8-tetrahydropyrimido[5,4-f][1,4]oxazepin-4-one.
What is the SMILES notation for 2,6-dimethyl-3,5,7,8-tetrahydropyrimido[5,4-f][1,4]oxazepin-4-one?
The canonical SMILES for 2,6-dimethyl-3,5,7,8-tetrahydropyrimido[5,4-f][1,4]oxazepin-4-one is Cc1nc2c(c(=O)[nH]1)CN(C)CCO2.
What is the InChIKey of 2,6-dimethyl-3,5,7,8-tetrahydropyrimido[5,4-f][1,4]oxazepin-4-one?
The InChIKey is BBWZNIDAXDUQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-6-10-8(13)7-5-12(2)3-4-14-9(7)11-6/h3-5H2,1-2H3,(H,10,11,13).
What are the key properties of 2,6-dimethyl-3,5,7,8-tetrahydropyrimido[5,4-f][1,4]oxazepin-4-one?
2,6-dimethyl-3,5,7,8-tetrahydropyrimido[5,4-f][1,4]oxazepin-4-one has a molecular weight of 195.22 g/mol, XLogP of -0.10, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-3,5,7,8-tetrahydropyrimido[5,4-f][1,4]oxazepin-4-one is sourced from PubChem (CID 171568572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).