4-amino-3,7-dihydropyrimido[4,5-e][1,4]diazepin-2-one

C7H7N5O — CID 138461818

IUPAC4-amino-3,7-dihydropyrimido[4,5-e][1,4]diazepin-2-one
SMILESNc1[nH]c(=O)nc2c1C=NCC=N2
InChIInChI=1S/C7H7N5O/c8-5-4-3-9-1-2-10-6(4)12-7(13)11-5/h2-3H,1H2,(H3,8,11,12,13)
InChIKeyYJGCVEHPSOITEH-UHFFFAOYSA-N
MW177.17 g/mol
LogP-0.51
Rot. Bonds

About 4-amino-3,7-dihydropyrimido[4,5-e][1,4]diazepin-2-one

4-amino-3,7-dihydropyrimido[4,5-e][1,4]diazepin-2-one (PubChem CID 138461818) has the molecular formula C7H7N5O and a molecular weight of 177.17 g/mol. Its IUPAC name is 4-amino-3,7-dihydropyrimido[4,5-e][1,4]diazepin-2-one.

Molecular Properties

Compound Name4-amino-3,7-dihydropyrimido[4,5-e][1,4]diazepin-2-one
PubChem CID138461818
Molecular FormulaC7H7N5O
Molecular Weight177.17 g/mol
Exact Mass177.07
IUPAC Name4-amino-3,7-dihydropyrimido[4,5-e][1,4]diazepin-2-one
SMILESNc1[nH]c(=O)nc2c1C=NCC=N2
InChIInChI=1S/C7H7N5O/c8-5-4-3-9-1-2-10-6(4)12-7(13)11-5/h2-3H,1H2,(H3,8,11,12,13)
InChIKeyYJGCVEHPSOITEH-UHFFFAOYSA-N
XLogP-0.51
TPSA96.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.17
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3,7-dihydropyrimido[4,5-e][1,4]diazepin-2-one?
The IUPAC name of 4-amino-3,7-dihydropyrimido[4,5-e][1,4]diazepin-2-one (CID 138461818) is 4-amino-3,7-dihydropyrimido[4,5-e][1,4]diazepin-2-one.
What is the SMILES notation for 4-amino-3,7-dihydropyrimido[4,5-e][1,4]diazepin-2-one?
The canonical SMILES for 4-amino-3,7-dihydropyrimido[4,5-e][1,4]diazepin-2-one is Nc1[nH]c(=O)nc2c1C=NCC=N2.
What is the InChIKey of 4-amino-3,7-dihydropyrimido[4,5-e][1,4]diazepin-2-one?
The InChIKey is YJGCVEHPSOITEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N5O/c8-5-4-3-9-1-2-10-6(4)12-7(13)11-5/h2-3H,1H2,(H3,8,11,12,13).
What are the key properties of 4-amino-3,7-dihydropyrimido[4,5-e][1,4]diazepin-2-one?
4-amino-3,7-dihydropyrimido[4,5-e][1,4]diazepin-2-one has a molecular weight of 177.17 g/mol, XLogP of -0.51, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,7-dihydropyrimido[4,5-e][1,4]diazepin-2-one is sourced from PubChem (CID 138461818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).