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

C19H21N5O2 — CID 74243611

IUPACN-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine
SMILESCC(C)Cc1noc(CNc2ncnc3c2Cc2ccccc2OC3)n1
InChIInChI=1S/C19H21N5O2/c1-12(2)7-17-23-18(26-24-17)9-20-19-14-8-13-5-3-4-6-16(13)25-10-15(14)21-11-22-19/h3-6,11-12H,7-10H2,1-2H3,(H,20,21,22)
InChIKeyMDPZTPQNOQXKLC-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.15
Rot. Bonds5

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

N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine (PubChem CID 74243611) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine.

Molecular Properties

Compound NameN-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine
PubChem CID74243611
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC NameN-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine
SMILESCC(C)Cc1noc(CNc2ncnc3c2Cc2ccccc2OC3)n1
InChIInChI=1S/C19H21N5O2/c1-12(2)7-17-23-18(26-24-17)9-20-19-14-8-13-5-3-4-6-16(13)25-10-15(14)21-11-22-19/h3-6,11-12H,7-10H2,1-2H3,(H,20,21,22)
InChIKeyMDPZTPQNOQXKLC-UHFFFAOYSA-N
XLogP3.15
TPSA85.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine?
The IUPAC name of N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine (CID 74243611) is N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine.
What is the SMILES notation for N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine?
The canonical SMILES for N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine is CC(C)Cc1noc(CNc2ncnc3c2Cc2ccccc2OC3)n1.
What is the InChIKey of N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine?
The InChIKey is MDPZTPQNOQXKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-12(2)7-17-23-18(26-24-17)9-20-19-14-8-13-5-3-4-6-16(13)25-10-15(14)21-11-22-19/h3-6,11-12H,7-10H2,1-2H3,(H,20,21,22).
What are the key properties of N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine?
N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine has a molecular weight of 351.41 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine is sourced from PubChem (CID 74243611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).