5H-pyrimido[4,5-d]azepin-4-amine

C8H8N4 — CID 68950971

IUPAC5H-pyrimido[4,5-d]azepin-4-amine
SMILESNc1ncnc2c1CC=NC=C2
InChIInChI=1S/C8H8N4/c9-8-6-1-3-10-4-2-7(6)11-5-12-8/h2-5H,1H2,(H2,9,11,12)
InChIKeyKSCRSLIOYGMPNO-UHFFFAOYSA-N
MW160.18 g/mol
LogP0.66
Rot. Bonds

About 5H-pyrimido[4,5-d]azepin-4-amine

5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 68950971) has the molecular formula C8H8N4 and a molecular weight of 160.18 g/mol. Its IUPAC name is 5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID68950971
Molecular FormulaC8H8N4
Molecular Weight160.18 g/mol
Exact Mass160.07
IUPAC Name5H-pyrimido[4,5-d]azepin-4-amine
SMILESNc1ncnc2c1CC=NC=C2
InChIInChI=1S/C8H8N4/c9-8-6-1-3-10-4-2-7(6)11-5-12-8/h2-5H,1H2,(H2,9,11,12)
InChIKeyKSCRSLIOYGMPNO-UHFFFAOYSA-N
XLogP0.66
TPSA64.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.18
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 5H-pyrimido[4,5-d]azepin-4-amine (CID 68950971) is 5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 5H-pyrimido[4,5-d]azepin-4-amine is Nc1ncnc2c1CC=NC=C2.
What is the InChIKey of 5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is KSCRSLIOYGMPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4/c9-8-6-1-3-10-4-2-7(6)11-5-12-8/h2-5H,1H2,(H2,9,11,12).
What are the key properties of 5H-pyrimido[4,5-d]azepin-4-amine?
5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 160.18 g/mol, XLogP of 0.66, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 68950971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).