3-methyl-N-[1-(2H-tetrazol-5-yl)ethyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine

C16H17N7O — CID 72893640

IUPAC3-methyl-N-[1-(2H-tetrazol-5-yl)ethyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine
SMILESCc1nc2c(c(NC(C)c3nn[nH]n3)n1)Cc1ccccc1OC2
InChIInChI=1S/C16H17N7O/c1-9(15-20-22-23-21-15)17-16-12-7-11-5-3-4-6-14(11)24-8-13(12)18-10(2)19-16/h3-6,9H,7-8H2,1-2H3,(H,17,18,19)(H,20,21,22,23)
InChIKeyVGSDFACXOLOUNH-UHFFFAOYSA-N
MW323.36 g/mol
LogP1.95
Rot. Bonds3

About 3-methyl-N-[1-(2H-tetrazol-5-yl)ethyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine

3-methyl-N-[1-(2H-tetrazol-5-yl)ethyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine (PubChem CID 72893640) has the molecular formula C16H17N7O and a molecular weight of 323.36 g/mol. Its IUPAC name is 3-methyl-N-[1-(2H-tetrazol-5-yl)ethyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine.

Molecular Properties

Compound Name3-methyl-N-[1-(2H-tetrazol-5-yl)ethyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine
PubChem CID72893640
Molecular FormulaC16H17N7O
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Name3-methyl-N-[1-(2H-tetrazol-5-yl)ethyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine
SMILESCc1nc2c(c(NC(C)c3nn[nH]n3)n1)Cc1ccccc1OC2
InChIInChI=1S/C16H17N7O/c1-9(15-20-22-23-21-15)17-16-12-7-11-5-3-4-6-14(11)24-8-13(12)18-10(2)19-16/h3-6,9H,7-8H2,1-2H3,(H,17,18,19)(H,20,21,22,23)
InChIKeyVGSDFACXOLOUNH-UHFFFAOYSA-N
XLogP1.95
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[1-(2H-tetrazol-5-yl)ethyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine?
The IUPAC name of 3-methyl-N-[1-(2H-tetrazol-5-yl)ethyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine (CID 72893640) is 3-methyl-N-[1-(2H-tetrazol-5-yl)ethyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine.
What is the SMILES notation for 3-methyl-N-[1-(2H-tetrazol-5-yl)ethyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine?
The canonical SMILES for 3-methyl-N-[1-(2H-tetrazol-5-yl)ethyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine is Cc1nc2c(c(NC(C)c3nn[nH]n3)n1)Cc1ccccc1OC2.
What is the InChIKey of 3-methyl-N-[1-(2H-tetrazol-5-yl)ethyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine?
The InChIKey is VGSDFACXOLOUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O/c1-9(15-20-22-23-21-15)17-16-12-7-11-5-3-4-6-14(11)24-8-13(12)18-10(2)19-16/h3-6,9H,7-8H2,1-2H3,(H,17,18,19)(H,20,21,22,23).
What are the key properties of 3-methyl-N-[1-(2H-tetrazol-5-yl)ethyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine?
3-methyl-N-[1-(2H-tetrazol-5-yl)ethyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine has a molecular weight of 323.36 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[1-(2H-tetrazol-5-yl)ethyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine is sourced from PubChem (CID 72893640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).