2-methyl-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one;dihydrochloride

C9H15Cl2N3O — CID 154857238

IUPAC2-methyl-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one;dihydrochloride
SMILESCc1nc2c(c(=O)[nH]1)CCNCC2.Cl.Cl
InChIInChI=1S/C9H13N3O.2ClH/c1-6-11-8-3-5-10-4-2-7(8)9(13)12-6;;/h10H,2-5H2,1H3,(H,11,12,13);2*1H
InChIKeyQAFLYMWQZOZPGH-UHFFFAOYSA-N
MW252.14 g/mol
LogP0.61
Rot. Bonds

About 2-methyl-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one;dihydrochloride

2-methyl-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one;dihydrochloride (PubChem CID 154857238) has the molecular formula C9H15Cl2N3O and a molecular weight of 252.14 g/mol. Its IUPAC name is 2-methyl-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one;dihydrochloride.

Molecular Properties

Compound Name2-methyl-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one;dihydrochloride
PubChem CID154857238
Molecular FormulaC9H15Cl2N3O
Molecular Weight252.14 g/mol
Exact Mass251.06
IUPAC Name2-methyl-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one;dihydrochloride
SMILESCc1nc2c(c(=O)[nH]1)CCNCC2.Cl.Cl
InChIInChI=1S/C9H13N3O.2ClH/c1-6-11-8-3-5-10-4-2-7(8)9(13)12-6;;/h10H,2-5H2,1H3,(H,11,12,13);2*1H
InChIKeyQAFLYMWQZOZPGH-UHFFFAOYSA-N
XLogP0.61
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.14
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one;dihydrochloride?
The IUPAC name of 2-methyl-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one;dihydrochloride (CID 154857238) is 2-methyl-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one;dihydrochloride.
What is the SMILES notation for 2-methyl-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one;dihydrochloride?
The canonical SMILES for 2-methyl-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one;dihydrochloride is Cc1nc2c(c(=O)[nH]1)CCNCC2.Cl.Cl.
What is the InChIKey of 2-methyl-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one;dihydrochloride?
The InChIKey is QAFLYMWQZOZPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O.2ClH/c1-6-11-8-3-5-10-4-2-7(8)9(13)12-6;;/h10H,2-5H2,1H3,(H,11,12,13);2*1H.
What are the key properties of 2-methyl-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one;dihydrochloride?
2-methyl-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one;dihydrochloride has a molecular weight of 252.14 g/mol, XLogP of 0.61, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one;dihydrochloride is sourced from PubChem (CID 154857238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).