N-[(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]pyrimidin-2-amine

C15H16N4O2 — CID 95761894

IUPACN-[(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]pyrimidin-2-amine
SMILESC/C(=N\Nc1ncccn1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H16N4O2/c1-11(18-19-15-16-6-2-7-17-15)12-4-5-13-14(10-12)21-9-3-8-20-13/h2,4-7,10H,3,8-9H2,1H3,(H,16,17,19)/b18-11+
InChIKeyOMPVVFBNUJCLFF-WOJGMQOQSA-N
MW284.32 g/mol
LogP2.47
Rot. Bonds3

About N-[(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]pyrimidin-2-amine

N-[(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]pyrimidin-2-amine (PubChem CID 95761894) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is N-[(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]pyrimidin-2-amine
PubChem CID95761894
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC NameN-[(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]pyrimidin-2-amine
SMILESC/C(=N\Nc1ncccn1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H16N4O2/c1-11(18-19-15-16-6-2-7-17-15)12-4-5-13-14(10-12)21-9-3-8-20-13/h2,4-7,10H,3,8-9H2,1H3,(H,16,17,19)/b18-11+
InChIKeyOMPVVFBNUJCLFF-WOJGMQOQSA-N
XLogP2.47
TPSA68.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2Z)-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylidene]hydrazinyl]benzoic acid
CID 75460452
N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-2-methylaniline
CID 9014748
N'-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]oxamide
CID 9120866
2-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]guanidine
CID 9057972
N-[(E)-1-[4-(azepan-1-yl)phenyl]ethylideneamino]pyrimidin-2-amine
CID 97185147
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylidene]hydroxylamine
CID 3146849
N-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]-2-pyrrol-1-ylbenzamide
CID 9012277
3-[(2Z)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135847872
N-(3-methyl-2-pyridinyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 17394587
1-(2,6-dichlorophenyl)-N-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]methanamine
CID 19060154
(Z)-1-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-N-[(E)-1-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethylideneamino]ethanimine
CID 99042040
1-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-N-[1-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethylideneamino]ethanimine
CID 4542130

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]pyrimidin-2-amine?
The IUPAC name of N-[(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]pyrimidin-2-amine (CID 95761894) is N-[(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]pyrimidin-2-amine.
What is the SMILES notation for N-[(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]pyrimidin-2-amine?
The canonical SMILES for N-[(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]pyrimidin-2-amine is C/C(=N\Nc1ncccn1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]pyrimidin-2-amine?
The InChIKey is OMPVVFBNUJCLFF-WOJGMQOQSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-11(18-19-15-16-6-2-7-17-15)12-4-5-13-14(10-12)21-9-3-8-20-13/h2,4-7,10H,3,8-9H2,1H3,(H,16,17,19)/b18-11+.
What are the key properties of N-[(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]pyrimidin-2-amine?
N-[(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]pyrimidin-2-amine has a molecular weight of 284.32 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]pyrimidin-2-amine is sourced from PubChem (CID 95761894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).