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

C17H17N5O — CID 72883755

IUPACN-[(5-methyl-1H-imidazol-4-yl)methyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine
SMILESCc1[nH]cnc1CNc1ncnc2c1Cc1ccccc1OC2
InChIInChI=1S/C17H17N5O/c1-11-14(20-9-19-11)7-18-17-13-6-12-4-2-3-5-16(12)23-8-15(13)21-10-22-17/h2-5,9-10H,6-8H2,1H3,(H,19,20)(H,18,21,22)
InChIKeyRJMIRISCQKACPU-UHFFFAOYSA-N
MW307.36 g/mol
LogP2.60
Rot. Bonds3

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

N-[(5-methyl-1H-imidazol-4-yl)methyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine (PubChem CID 72883755) has the molecular formula C17H17N5O and a molecular weight of 307.36 g/mol. Its IUPAC name is N-[(5-methyl-1H-imidazol-4-yl)methyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine.

Molecular Properties

Compound NameN-[(5-methyl-1H-imidazol-4-yl)methyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine
PubChem CID72883755
Molecular FormulaC17H17N5O
Molecular Weight307.36 g/mol
Exact Mass307.14
IUPAC NameN-[(5-methyl-1H-imidazol-4-yl)methyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine
SMILESCc1[nH]cnc1CNc1ncnc2c1Cc1ccccc1OC2
InChIInChI=1S/C17H17N5O/c1-11-14(20-9-19-11)7-18-17-13-6-12-4-2-3-5-16(12)23-8-15(13)21-10-22-17/h2-5,9-10H,6-8H2,1H3,(H,19,20)(H,18,21,22)
InChIKeyRJMIRISCQKACPU-UHFFFAOYSA-N
XLogP2.60
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(5-methyl-1H-imidazol-4-yl)methyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine with MolForge

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Related Compounds

N-[(1-ethylpyrazol-4-yl)methyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine
CID 74235871
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-[2-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-ylamino)ethyl]cyclopentan-1-ol
CID 72862851
N-methyl-N-(oxan-4-ylmethyl)-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine
CID 72868057
1-[(2R)-2-methylpyrrolidin-1-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine
CID 97276775
N-[2-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]ethyl]acetamide
CID 72876762
3-methyl-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine
CID 72888449
6-bromo-N-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 62749058
1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine
CID 72935091
N-[(3R)-1-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)pyrrolidin-3-yl]acetamide
CID 97454740
N-[(5-methyl-1H-imidazol-4-yl)methyl]pyrimidin-5-amine
CID 107587844
N-[(2-methylphenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 62833504

Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-1H-imidazol-4-yl)methyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine?
The IUPAC name of N-[(5-methyl-1H-imidazol-4-yl)methyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine (CID 72883755) is N-[(5-methyl-1H-imidazol-4-yl)methyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine.
What is the SMILES notation for N-[(5-methyl-1H-imidazol-4-yl)methyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine?
The canonical SMILES for N-[(5-methyl-1H-imidazol-4-yl)methyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine is Cc1[nH]cnc1CNc1ncnc2c1Cc1ccccc1OC2.
What is the InChIKey of N-[(5-methyl-1H-imidazol-4-yl)methyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine?
The InChIKey is RJMIRISCQKACPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O/c1-11-14(20-9-19-11)7-18-17-13-6-12-4-2-3-5-16(12)23-8-15(13)21-10-22-17/h2-5,9-10H,6-8H2,1H3,(H,19,20)(H,18,21,22).
What are the key properties of N-[(5-methyl-1H-imidazol-4-yl)methyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine?
N-[(5-methyl-1H-imidazol-4-yl)methyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine has a molecular weight of 307.36 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-1H-imidazol-4-yl)methyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine is sourced from PubChem (CID 72883755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).