2-amino-3,5,6,7,8,9-hexahydropyrimido[4,5-b][1,4]diazepin-4-one

C7H11N5O — CID 141145433

IUPAC2-amino-3,5,6,7,8,9-hexahydropyrimido[4,5-b][1,4]diazepin-4-one
SMILESNc1nc2c(c(=O)[nH]1)NCCCN2
InChIInChI=1S/C7H11N5O/c8-7-11-5-4(6(13)12-7)9-2-1-3-10-5/h9H,1-3H2,(H4,8,10,11,12,13)
InChIKeyZPEMDLRYKNHJAZ-UHFFFAOYSA-N
MW181.20 g/mol
LogP-0.42
Rot. Bonds

About 2-amino-3,5,6,7,8,9-hexahydropyrimido[4,5-b][1,4]diazepin-4-one

2-amino-3,5,6,7,8,9-hexahydropyrimido[4,5-b][1,4]diazepin-4-one (PubChem CID 141145433) has the molecular formula C7H11N5O and a molecular weight of 181.20 g/mol. Its IUPAC name is 2-amino-3,5,6,7,8,9-hexahydropyrimido[4,5-b][1,4]diazepin-4-one.

Molecular Properties

Compound Name2-amino-3,5,6,7,8,9-hexahydropyrimido[4,5-b][1,4]diazepin-4-one
PubChem CID141145433
Molecular FormulaC7H11N5O
Molecular Weight181.20 g/mol
Exact Mass181.10
IUPAC Name2-amino-3,5,6,7,8,9-hexahydropyrimido[4,5-b][1,4]diazepin-4-one
SMILESNc1nc2c(c(=O)[nH]1)NCCCN2
InChIInChI=1S/C7H11N5O/c8-7-11-5-4(6(13)12-7)9-2-1-3-10-5/h9H,1-3H2,(H4,8,10,11,12,13)
InChIKeyZPEMDLRYKNHJAZ-UHFFFAOYSA-N
XLogP-0.42
TPSA95.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.20
LogP ≤ 5-0.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3,5,6,7,8,9-hexahydropyrimido[4,5-b][1,4]diazepin-4-one?
The IUPAC name of 2-amino-3,5,6,7,8,9-hexahydropyrimido[4,5-b][1,4]diazepin-4-one (CID 141145433) is 2-amino-3,5,6,7,8,9-hexahydropyrimido[4,5-b][1,4]diazepin-4-one.
What is the SMILES notation for 2-amino-3,5,6,7,8,9-hexahydropyrimido[4,5-b][1,4]diazepin-4-one?
The canonical SMILES for 2-amino-3,5,6,7,8,9-hexahydropyrimido[4,5-b][1,4]diazepin-4-one is Nc1nc2c(c(=O)[nH]1)NCCCN2.
What is the InChIKey of 2-amino-3,5,6,7,8,9-hexahydropyrimido[4,5-b][1,4]diazepin-4-one?
The InChIKey is ZPEMDLRYKNHJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N5O/c8-7-11-5-4(6(13)12-7)9-2-1-3-10-5/h9H,1-3H2,(H4,8,10,11,12,13).
What are the key properties of 2-amino-3,5,6,7,8,9-hexahydropyrimido[4,5-b][1,4]diazepin-4-one?
2-amino-3,5,6,7,8,9-hexahydropyrimido[4,5-b][1,4]diazepin-4-one has a molecular weight of 181.20 g/mol, XLogP of -0.42, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,5,6,7,8,9-hexahydropyrimido[4,5-b][1,4]diazepin-4-one is sourced from PubChem (CID 141145433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).