2-benzyl-N-(oxolan-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride

C19H25ClN4O — CID 67097794

IUPAC2-benzyl-N-(oxolan-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride
SMILESCl.c1ccc(Cc2nc3c(c(NC4CCOC4)n2)CCNCC3)cc1
InChIInChI=1S/C19H24N4O.ClH/c1-2-4-14(5-3-1)12-18-22-17-7-10-20-9-6-16(17)19(23-18)21-15-8-11-24-13-15;/h1-5,15,20H,6-13H2,(H,21,22,23);1H
InChIKeyQIUSYAPCJDXYDX-UHFFFAOYSA-N
MW360.89 g/mol
LogP2.38
Rot. Bonds4

About 2-benzyl-N-(oxolan-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride

2-benzyl-N-(oxolan-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride (PubChem CID 67097794) has the molecular formula C19H25ClN4O and a molecular weight of 360.89 g/mol. Its IUPAC name is 2-benzyl-N-(oxolan-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride.

Molecular Properties

Compound Name2-benzyl-N-(oxolan-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride
PubChem CID67097794
Molecular FormulaC19H25ClN4O
Molecular Weight360.89 g/mol
Exact Mass360.17
IUPAC Name2-benzyl-N-(oxolan-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride
SMILESCl.c1ccc(Cc2nc3c(c(NC4CCOC4)n2)CCNCC3)cc1
InChIInChI=1S/C19H24N4O.ClH/c1-2-4-14(5-3-1)12-18-22-17-7-10-20-9-6-16(17)19(23-18)21-15-8-11-24-13-15;/h1-5,15,20H,6-13H2,(H,21,22,23);1H
InChIKeyQIUSYAPCJDXYDX-UHFFFAOYSA-N
XLogP2.38
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.89
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-(oxolan-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride?
The IUPAC name of 2-benzyl-N-(oxolan-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride (CID 67097794) is 2-benzyl-N-(oxolan-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride.
What is the SMILES notation for 2-benzyl-N-(oxolan-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride?
The canonical SMILES for 2-benzyl-N-(oxolan-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride is Cl.c1ccc(Cc2nc3c(c(NC4CCOC4)n2)CCNCC3)cc1.
What is the InChIKey of 2-benzyl-N-(oxolan-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride?
The InChIKey is QIUSYAPCJDXYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O.ClH/c1-2-4-14(5-3-1)12-18-22-17-7-10-20-9-6-16(17)19(23-18)21-15-8-11-24-13-15;/h1-5,15,20H,6-13H2,(H,21,22,23);1H.
What are the key properties of 2-benzyl-N-(oxolan-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride?
2-benzyl-N-(oxolan-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride has a molecular weight of 360.89 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-(oxolan-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride is sourced from PubChem (CID 67097794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).