N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride

C18H22Cl2N6O — CID 154889602

IUPACN-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride
SMILESCl.Cl.c1ccc(Cc2nc(CNc3ncnc4c3CCNCC4)no2)cc1
InChIInChI=1S/C18H20N6O.2ClH/c1-2-4-13(5-3-1)10-17-23-16(24-25-17)11-20-18-14-6-8-19-9-7-15(14)21-12-22-18;;/h1-5,12,19H,6-11H2,(H,20,21,22);2*1H
InChIKeyHAKRJNHRIPMHMS-UHFFFAOYSA-N
MW409.32 g/mol
LogP2.59
Rot. Bonds5

About N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride

N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride (PubChem CID 154889602) has the molecular formula C18H22Cl2N6O and a molecular weight of 409.32 g/mol. Its IUPAC name is N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride.

Molecular Properties

Compound NameN-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride
PubChem CID154889602
Molecular FormulaC18H22Cl2N6O
Molecular Weight409.32 g/mol
Exact Mass408.12
IUPAC NameN-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride
SMILESCl.Cl.c1ccc(Cc2nc(CNc3ncnc4c3CCNCC4)no2)cc1
InChIInChI=1S/C18H20N6O.2ClH/c1-2-4-13(5-3-1)10-17-23-16(24-25-17)11-20-18-14-6-8-19-9-7-15(14)21-12-22-18;;/h1-5,12,19H,6-11H2,(H,20,21,22);2*1H
InChIKeyHAKRJNHRIPMHMS-UHFFFAOYSA-N
XLogP2.59
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride?
The IUPAC name of N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride (CID 154889602) is N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride.
What is the SMILES notation for N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride?
The canonical SMILES for N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride is Cl.Cl.c1ccc(Cc2nc(CNc3ncnc4c3CCNCC4)no2)cc1.
What is the InChIKey of N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride?
The InChIKey is HAKRJNHRIPMHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O.2ClH/c1-2-4-13(5-3-1)10-17-23-16(24-25-17)11-20-18-14-6-8-19-9-7-15(14)21-12-22-18;;/h1-5,12,19H,6-11H2,(H,20,21,22);2*1H.
What are the key properties of N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride?
N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride has a molecular weight of 409.32 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride is sourced from PubChem (CID 154889602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).