4-N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

C14H21N7O — CID 56886836

IUPAC4-N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESCCc1noc(CCNc2nc(N)nc3c2CCNCC3)n1
InChIInChI=1S/C14H21N7O/c1-2-11-19-12(22-21-11)5-8-17-13-9-3-6-16-7-4-10(9)18-14(15)20-13/h16H,2-8H2,1H3,(H3,15,17,18,20)
InChIKeyKENDICLJIPSRNL-UHFFFAOYSA-N
MW303.37 g/mol
LogP0.35
Rot. Bonds5

About 4-N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

4-N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine (PubChem CID 56886836) has the molecular formula C14H21N7O and a molecular weight of 303.37 g/mol. Its IUPAC name is 4-N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
PubChem CID56886836
Molecular FormulaC14H21N7O
Molecular Weight303.37 g/mol
Exact Mass303.18
IUPAC Name4-N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
SMILESCCc1noc(CCNc2nc(N)nc3c2CCNCC3)n1
InChIInChI=1S/C14H21N7O/c1-2-11-19-12(22-21-11)5-8-17-13-9-3-6-16-7-4-10(9)18-14(15)20-13/h16H,2-8H2,1H3,(H3,15,17,18,20)
InChIKeyKENDICLJIPSRNL-UHFFFAOYSA-N
XLogP0.35
TPSA114.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine with MolForge

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Related Compounds

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CID 56911504
CID 56913427
CID 56913427
CID 56913668
CID 56913668
CID 72907037
CID 72907037
CID 73439792
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CID 110252940
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CID 56906253
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CID 72854349

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The IUPAC name of 4-N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine (CID 56886836) is 4-N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine.
What is the SMILES notation for 4-N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The canonical SMILES for 4-N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine is CCc1noc(CCNc2nc(N)nc3c2CCNCC3)n1.
What is the InChIKey of 4-N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
The InChIKey is KENDICLJIPSRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N7O/c1-2-11-19-12(22-21-11)5-8-17-13-9-3-6-16-7-4-10(9)18-14(15)20-13/h16H,2-8H2,1H3,(H3,15,17,18,20).
What are the key properties of 4-N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine?
4-N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine has a molecular weight of 303.37 g/mol, XLogP of 0.35, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine is sourced from PubChem (CID 56886836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).