4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N-ethylpyrimidine-2,4-diamine

C15H18N4O2 — CID 80748841

IUPAC4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N-ethylpyrimidine-2,4-diamine
SMILESCCNc1nccc(Nc2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C15H18N4O2/c1-2-16-15-17-7-6-14(19-15)18-11-4-5-12-13(10-11)21-9-3-8-20-12/h4-7,10H,2-3,8-9H2,1H3,(H2,16,17,18,19)
InChIKeyXONRAAKYADXECE-UHFFFAOYSA-N
MW286.34 g/mol
LogP2.81
Rot. Bonds4

About 4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N-ethylpyrimidine-2,4-diamine

4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N-ethylpyrimidine-2,4-diamine (PubChem CID 80748841) has the molecular formula C15H18N4O2 and a molecular weight of 286.34 g/mol. Its IUPAC name is 4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N-ethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N-ethylpyrimidine-2,4-diamine
PubChem CID80748841
Molecular FormulaC15H18N4O2
Molecular Weight286.34 g/mol
Exact Mass286.14
IUPAC Name4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N-ethylpyrimidine-2,4-diamine
SMILESCCNc1nccc(Nc2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C15H18N4O2/c1-2-16-15-17-7-6-14(19-15)18-11-4-5-12-13(10-11)21-9-3-8-20-12/h4-7,10H,2-3,8-9H2,1H3,(H2,16,17,18,19)
InChIKeyXONRAAKYADXECE-UHFFFAOYSA-N
XLogP2.81
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N-ethylpyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-N-(4-bromophenyl)-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
CID 112904481
4-N-butan-2-yl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
CID 112883635
2-N-(2-tert-butylphenyl)-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
CID 112903369
2-N-ethyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 80761602
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 112904653
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112906145
2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidine-2,4-diamine
CID 116796215
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895328
2-N-[2-(3-chlorophenyl)ethyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
CID 112901485
4-N-(1-benzothiophen-5-yl)-2-N-ethylpyrimidine-2,4-diamine
CID 80847556
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethyl-6-methylphenyl)pyrimidine-2,4-diamine
CID 112903040
4-N-(1,3-benzodioxol-5-yl)-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895552

Frequently Asked Questions

What is the IUPAC name of 4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N-ethylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N-ethylpyrimidine-2,4-diamine (CID 80748841) is 4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N-ethylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N-ethylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N-ethylpyrimidine-2,4-diamine is CCNc1nccc(Nc2ccc3c(c2)OCCCO3)n1.
What is the InChIKey of 4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N-ethylpyrimidine-2,4-diamine?
The InChIKey is XONRAAKYADXECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-2-16-15-17-7-6-14(19-15)18-11-4-5-12-13(10-11)21-9-3-8-20-12/h4-7,10H,2-3,8-9H2,1H3,(H2,16,17,18,19).
What are the key properties of 4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N-ethylpyrimidine-2,4-diamine?
4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N-ethylpyrimidine-2,4-diamine has a molecular weight of 286.34 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N-ethylpyrimidine-2,4-diamine is sourced from PubChem (CID 80748841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).