2,3,4,5-tetrahydro-1H-pyrimido[4,5-d]azepin-4-amine

C8H12N4 — CID 68951020

IUPAC2,3,4,5-tetrahydro-1H-pyrimido[4,5-d]azepin-4-amine
SMILESNC1NCNC2=C1CC=NC=C2
InChIInChI=1S/C8H12N4/c9-8-6-1-3-10-4-2-7(6)11-5-12-8/h2-4,8,11-12H,1,5,9H2
InChIKeyDYIUSIGFRBFFJA-UHFFFAOYSA-N
MW164.21 g/mol
LogP-0.34
Rot. Bonds

About 2,3,4,5-tetrahydro-1H-pyrimido[4,5-d]azepin-4-amine

2,3,4,5-tetrahydro-1H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 68951020) has the molecular formula C8H12N4 and a molecular weight of 164.21 g/mol. Its IUPAC name is 2,3,4,5-tetrahydro-1H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2,3,4,5-tetrahydro-1H-pyrimido[4,5-d]azepin-4-amine
PubChem CID68951020
Molecular FormulaC8H12N4
Molecular Weight164.21 g/mol
Exact Mass164.11
IUPAC Name2,3,4,5-tetrahydro-1H-pyrimido[4,5-d]azepin-4-amine
SMILESNC1NCNC2=C1CC=NC=C2
InChIInChI=1S/C8H12N4/c9-8-6-1-3-10-4-2-7(6)11-5-12-8/h2-4,8,11-12H,1,5,9H2
InChIKeyDYIUSIGFRBFFJA-UHFFFAOYSA-N
XLogP-0.34
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydro-1H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 2,3,4,5-tetrahydro-1H-pyrimido[4,5-d]azepin-4-amine (CID 68951020) is 2,3,4,5-tetrahydro-1H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 2,3,4,5-tetrahydro-1H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 2,3,4,5-tetrahydro-1H-pyrimido[4,5-d]azepin-4-amine is NC1NCNC2=C1CC=NC=C2.
What is the InChIKey of 2,3,4,5-tetrahydro-1H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is DYIUSIGFRBFFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4/c9-8-6-1-3-10-4-2-7(6)11-5-12-8/h2-4,8,11-12H,1,5,9H2.
What are the key properties of 2,3,4,5-tetrahydro-1H-pyrimido[4,5-d]azepin-4-amine?
2,3,4,5-tetrahydro-1H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 164.21 g/mol, XLogP of -0.34, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydro-1H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 68951020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).