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

C17H20N4O2 — CID 72876762

IUPACN-[2-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nc(C)nc2c1Cc1ccccc1OC2
InChIInChI=1S/C17H20N4O2/c1-11-20-15-10-23-16-6-4-3-5-13(16)9-14(15)17(21-11)19-8-7-18-12(2)22/h3-6H,7-10H2,1-2H3,(H,18,22)(H,19,20,21)
InChIKeyMUGCOAFLCRRHBY-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.82
Rot. Bonds4

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

N-[2-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]ethyl]acetamide (PubChem CID 72876762) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is N-[2-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]ethyl]acetamide
PubChem CID72876762
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC NameN-[2-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nc(C)nc2c1Cc1ccccc1OC2
InChIInChI=1S/C17H20N4O2/c1-11-20-15-10-23-16-6-4-3-5-13(16)9-14(15)17(21-11)19-8-7-18-12(2)22/h3-6H,7-10H2,1-2H3,(H,18,22)(H,19,20,21)
InChIKeyMUGCOAFLCRRHBY-UHFFFAOYSA-N
XLogP1.82
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-hydroxy-2-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]propanamide
CID 72873731
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
N-[1-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-yl]acetamide
CID 72851858
3-methyl-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine
CID 72888449
4-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]-1-propylpyrrolidin-2-one
CID 72920782
1-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperidin-4-ol
CID 72868902
4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)piperazine-1-sulfonamide
CID 72845078
3-[(2-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)amino]propanoic acid
CID 83839015
1-[2-(5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-ylamino)ethyl]cyclopentan-1-ol
CID 72862851
N,3-dimethyl-N-(4-morpholin-4-ylbutyl)-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine
CID 72911909
[4-(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)-1,4-oxazepan-6-yl]methanol
CID 72868545
N-[(5-methyl-1H-imidazol-4-yl)methyl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-amine
CID 72883755

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]ethyl]acetamide?
The IUPAC name of N-[2-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]ethyl]acetamide (CID 72876762) is N-[2-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]ethyl]acetamide?
The canonical SMILES for N-[2-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]ethyl]acetamide is CC(=O)NCCNc1nc(C)nc2c1Cc1ccccc1OC2.
What is the InChIKey of N-[2-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]ethyl]acetamide?
The InChIKey is MUGCOAFLCRRHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-11-20-15-10-23-16-6-4-3-5-13(16)9-14(15)17(21-11)19-8-7-18-12(2)22/h3-6H,7-10H2,1-2H3,(H,18,22)(H,19,20,21).
What are the key properties of N-[2-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]ethyl]acetamide?
N-[2-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]ethyl]acetamide has a molecular weight of 312.37 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]ethyl]acetamide is sourced from PubChem (CID 72876762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).