8,9-dihydro-7H-pyrimido[4,5-d]azepin-4-amine

C8H10N4 — CID 164755042

IUPAC8,9-dihydro-7H-pyrimido[4,5-d]azepin-4-amine
SMILESNc1ncnc2c1C=CNCC2
InChIInChI=1S/C8H10N4/c9-8-6-1-3-10-4-2-7(6)11-5-12-8/h1,3,5,10H,2,4H2,(H2,9,11,12)
InChIKeyZJOUNJJGZHJSCN-UHFFFAOYSA-N
MW162.20 g/mol
LogP0.18
Rot. Bonds

About 8,9-dihydro-7H-pyrimido[4,5-d]azepin-4-amine

8,9-dihydro-7H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 164755042) has the molecular formula C8H10N4 and a molecular weight of 162.20 g/mol. Its IUPAC name is 8,9-dihydro-7H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name8,9-dihydro-7H-pyrimido[4,5-d]azepin-4-amine
PubChem CID164755042
Molecular FormulaC8H10N4
Molecular Weight162.20 g/mol
Exact Mass162.09
IUPAC Name8,9-dihydro-7H-pyrimido[4,5-d]azepin-4-amine
SMILESNc1ncnc2c1C=CNCC2
InChIInChI=1S/C8H10N4/c9-8-6-1-3-10-4-2-7(6)11-5-12-8/h1,3,5,10H,2,4H2,(H2,9,11,12)
InChIKeyZJOUNJJGZHJSCN-UHFFFAOYSA-N
XLogP0.18
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.20
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8,9-dihydro-7H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 8,9-dihydro-7H-pyrimido[4,5-d]azepin-4-amine (CID 164755042) is 8,9-dihydro-7H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 8,9-dihydro-7H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 8,9-dihydro-7H-pyrimido[4,5-d]azepin-4-amine is Nc1ncnc2c1C=CNCC2.
What is the InChIKey of 8,9-dihydro-7H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is ZJOUNJJGZHJSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4/c9-8-6-1-3-10-4-2-7(6)11-5-12-8/h1,3,5,10H,2,4H2,(H2,9,11,12).
What are the key properties of 8,9-dihydro-7H-pyrimido[4,5-d]azepin-4-amine?
8,9-dihydro-7H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 162.20 g/mol, XLogP of 0.18, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dihydro-7H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 164755042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).