2-(azetidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C11H17N5 — CID 117101214

IUPAC2-(azetidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESNc1nc(N2CCC2)nc2c1CCNCC2
InChIInChI=1S/C11H17N5/c12-10-8-2-4-13-5-3-9(8)14-11(15-10)16-6-1-7-16/h13H,1-7H2,(H2,12,14,15)
InChIKeyJWPAVQXLGKMZSR-UHFFFAOYSA-N
MW219.29 g/mol
LogP-0.04
Rot. Bonds1

About 2-(azetidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

2-(azetidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 117101214) has the molecular formula C11H17N5 and a molecular weight of 219.29 g/mol. Its IUPAC name is 2-(azetidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2-(azetidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID117101214
Molecular FormulaC11H17N5
Molecular Weight219.29 g/mol
Exact Mass219.15
IUPAC Name2-(azetidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESNc1nc(N2CCC2)nc2c1CCNCC2
InChIInChI=1S/C11H17N5/c12-10-8-2-4-13-5-3-9(8)14-11(15-10)16-6-1-7-16/h13H,1-7H2,(H2,12,14,15)
InChIKeyJWPAVQXLGKMZSR-UHFFFAOYSA-N
XLogP-0.04
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 2-(azetidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 117101214) is 2-(azetidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 2-(azetidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 2-(azetidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is Nc1nc(N2CCC2)nc2c1CCNCC2.
What is the InChIKey of 2-(azetidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is JWPAVQXLGKMZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5/c12-10-8-2-4-13-5-3-9(8)14-11(15-10)16-6-1-7-16/h13H,1-7H2,(H2,12,14,15).
What are the key properties of 2-(azetidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
2-(azetidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 219.29 g/mol, XLogP of -0.04, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 117101214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).