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

C21H25N5O — CID 72888449

IUPAC3-methyl-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine
SMILESCc1nc2c(c(NCc3cncn3CC(C)C)n1)Cc1ccccc1OC2
InChIInChI=1S/C21H25N5O/c1-14(2)11-26-13-22-9-17(26)10-23-21-18-8-16-6-4-5-7-20(16)27-12-19(18)24-15(3)25-21/h4-7,9,13-14H,8,10-12H2,1-3H3,(H,23,24,25)
InChIKeyPVIMJYIGRPXDIX-UHFFFAOYSA-N
MW363.47 g/mol
LogP3.73
Rot. Bonds5

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

3-methyl-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine (PubChem CID 72888449) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 3-methyl-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine.

Molecular Properties

Compound Name3-methyl-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine
PubChem CID72888449
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name3-methyl-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine
SMILESCc1nc2c(c(NCc3cncn3CC(C)C)n1)Cc1ccccc1OC2
InChIInChI=1S/C21H25N5O/c1-14(2)11-26-13-22-9-17(26)10-23-21-18-8-16-6-4-5-7-20(16)27-12-19(18)24-15(3)25-21/h4-7,9,13-14H,8,10-12H2,1-3H3,(H,23,24,25)
InChIKeyPVIMJYIGRPXDIX-UHFFFAOYSA-N
XLogP3.73
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-[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
4-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]-1-propylpyrrolidin-2-one
CID 72920782
N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine
CID 74243611
1-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-ol
CID 72868902
N-[(1-ethylpyrazol-4-yl)methyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine
CID 74235871
4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperazine-1-sulfonamide
CID 72845078
N-[1-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]acetamide
CID 72851858
2,5-dimethyl-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 56892306
N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]cycloheptanamine
CID 50950663
2-(1,3-benzodioxol-5-yloxy)-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]propanamide
CID 135102133
N,3-dimethyl-N-(4-morpholin-4-ylbutyl)-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine
CID 72911909

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine?
The IUPAC name of 3-methyl-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine (CID 72888449) is 3-methyl-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine.
What is the SMILES notation for 3-methyl-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine?
The canonical SMILES for 3-methyl-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine is Cc1nc2c(c(NCc3cncn3CC(C)C)n1)Cc1ccccc1OC2.
What is the InChIKey of 3-methyl-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine?
The InChIKey is PVIMJYIGRPXDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-14(2)11-26-13-22-9-17(26)10-23-21-18-8-16-6-4-5-7-20(16)27-12-19(18)24-15(3)25-21/h4-7,9,13-14H,8,10-12H2,1-3H3,(H,23,24,25).
What are the key properties of 3-methyl-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine?
3-methyl-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine has a molecular weight of 363.47 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine is sourced from PubChem (CID 72888449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).