N-[3-(benzotriazol-1-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C17H21N7 — CID 56903805

IUPACN-[3-(benzotriazol-1-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESc1ccc2c(c1)nnn2CCCNc1ncnc2c1CCNCC2
InChIInChI=1S/C17H21N7/c1-2-5-16-15(4-1)22-23-24(16)11-3-8-19-17-13-6-9-18-10-7-14(13)20-12-21-17/h1-2,4-5,12,18H,3,6-11H2,(H,19,20,21)
InChIKeyZCSBNCPXADWPSN-UHFFFAOYSA-N
MW323.40 g/mol
LogP1.41
Rot. Bonds5

About N-[3-(benzotriazol-1-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

N-[3-(benzotriazol-1-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 56903805) has the molecular formula C17H21N7 and a molecular weight of 323.40 g/mol. Its IUPAC name is N-[3-(benzotriazol-1-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-[3-(benzotriazol-1-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID56903805
Molecular FormulaC17H21N7
Molecular Weight323.40 g/mol
Exact Mass323.19
IUPAC NameN-[3-(benzotriazol-1-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESc1ccc2c(c1)nnn2CCCNc1ncnc2c1CCNCC2
InChIInChI=1S/C17H21N7/c1-2-5-16-15(4-1)22-23-24(16)11-3-8-19-17-13-6-9-18-10-7-14(13)20-12-21-17/h1-2,4-5,12,18H,3,6-11H2,(H,19,20,21)
InChIKeyZCSBNCPXADWPSN-UHFFFAOYSA-N
XLogP1.41
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-indol-1-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 70757601
N-[3-(benzotriazol-1-yl)propyl]-3-methylpyrazin-2-amine
CID 46991221
1-[6-(benzotriazol-1-yl)hexyl]benzotriazole
CID 3740271
1-(3-chloropropyl)benzotriazole
CID 5243938
N-[2-(4-fluorophenoxy)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56917544
1-phenyl-2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethanol
CID 56900977
3-(benzotriazol-1-yl)propan-1-amine
CID 4220188
N-(5,5,5-trifluoropentyl)-5,6,7,8-tetrahydroquinazolin-4-amine
CID 115486566
4-N-[3-(1H-benzimidazol-2-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
CID 56915543
N-[[2-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56886165
N-(4-methyl-2-pyridinyl)-N'-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)ethane-1,2-diamine
CID 56882374
silver 1-octylbenzotriazole
CID 19818350

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzotriazol-1-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-[3-(benzotriazol-1-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 56903805) is N-[3-(benzotriazol-1-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-[3-(benzotriazol-1-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-[3-(benzotriazol-1-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is c1ccc2c(c1)nnn2CCCNc1ncnc2c1CCNCC2.
What is the InChIKey of N-[3-(benzotriazol-1-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is ZCSBNCPXADWPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7/c1-2-5-16-15(4-1)22-23-24(16)11-3-8-19-17-13-6-9-18-10-7-14(13)20-12-21-17/h1-2,4-5,12,18H,3,6-11H2,(H,19,20,21).
What are the key properties of N-[3-(benzotriazol-1-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
N-[3-(benzotriazol-1-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 323.40 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzotriazol-1-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56903805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).