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

C19H21N5O3 — CID 72862016

IUPACN-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine
SMILESCOCc1noc(CCNc2nc(C)nc3c2Cc2ccccc2OC3)n1
InChIInChI=1S/C19H21N5O3/c1-12-21-15-10-26-16-6-4-3-5-13(16)9-14(15)19(22-12)20-8-7-18-23-17(11-25-2)24-27-18/h3-6H,7-11H2,1-2H3,(H,20,21,22)
InChIKeyGAORMHWKKTWWAN-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.45
Rot. Bonds6

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

N-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine (PubChem CID 72862016) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is N-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine.

Molecular Properties

Compound NameN-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine
PubChem CID72862016
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC NameN-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine
SMILESCOCc1noc(CCNc2nc(C)nc3c2Cc2ccccc2OC3)n1
InChIInChI=1S/C19H21N5O3/c1-12-21-15-10-26-16-6-4-3-5-13(16)9-14(15)19(22-12)20-8-7-18-23-17(11-25-2)24-27-18/h3-6H,7-11H2,1-2H3,(H,20,21,22)
InChIKeyGAORMHWKKTWWAN-UHFFFAOYSA-N
XLogP2.45
TPSA95.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine with MolForge

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Related Compounds

N-[2-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]ethyl]acetamide
CID 72876762
N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine
CID 74243611
3-methyl-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine
CID 72888449
2-methyl-N-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 70747193
4-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]-1-propylpyrrolidin-2-one
CID 72920782
3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-1-phenylpropan-1-amine
CID 54978293
4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperazine-1-sulfonamide
CID 72845078
N-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenoxybenzamide
CID 91784694
N-[1-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]acetamide
CID 72851858
2-[5-[2-(2-methylanilino)ethyl]-1,2,4-oxadiazol-3-yl]ethanol
CID 104827059
N-[2-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]-2-methylaniline
CID 78953796
N-[2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylaniline
CID 65130527

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine?
The IUPAC name of N-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine (CID 72862016) is N-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine.
What is the SMILES notation for N-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine?
The canonical SMILES for N-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine is COCc1noc(CCNc2nc(C)nc3c2Cc2ccccc2OC3)n1.
What is the InChIKey of N-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine?
The InChIKey is GAORMHWKKTWWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-12-21-15-10-26-16-6-4-3-5-13(16)9-14(15)19(22-12)20-8-7-18-23-17(11-25-2)24-27-18/h3-6H,7-11H2,1-2H3,(H,20,21,22).
What are the key properties of N-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine?
N-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine has a molecular weight of 367.41 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine is sourced from PubChem (CID 72862016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).