3-ethyl-2-methyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one

C12H18N2O — CID 13066356

IUPAC3-ethyl-2-methyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
SMILESCCc1c(C)nc2n(c1=O)CCCCC2
InChIInChI=1S/C12H18N2O/c1-3-10-9(2)13-11-7-5-4-6-8-14(11)12(10)15/h3-8H2,1-2H3
InChIKeyZPDCGNJMYKAWOB-UHFFFAOYSA-N
MW206.29 g/mol
LogP1.84
Rot. Bonds1

About 3-ethyl-2-methyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one

3-ethyl-2-methyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one (PubChem CID 13066356) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 3-ethyl-2-methyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one.

Molecular Properties

Compound Name3-ethyl-2-methyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
PubChem CID13066356
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name3-ethyl-2-methyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
SMILESCCc1c(C)nc2n(c1=O)CCCCC2
InChIInChI=1S/C12H18N2O/c1-3-10-9(2)13-11-7-5-4-6-8-14(11)12(10)15/h3-8H2,1-2H3
InChIKeyZPDCGNJMYKAWOB-UHFFFAOYSA-N
XLogP1.84
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-methyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The IUPAC name of 3-ethyl-2-methyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one (CID 13066356) is 3-ethyl-2-methyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one.
What is the SMILES notation for 3-ethyl-2-methyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The canonical SMILES for 3-ethyl-2-methyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one is CCc1c(C)nc2n(c1=O)CCCCC2.
What is the InChIKey of 3-ethyl-2-methyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The InChIKey is ZPDCGNJMYKAWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-3-10-9(2)13-11-7-5-4-6-8-14(11)12(10)15/h3-8H2,1-2H3.
What are the key properties of 3-ethyl-2-methyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
3-ethyl-2-methyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one has a molecular weight of 206.29 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-methyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one is sourced from PubChem (CID 13066356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).