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

C13H14N4O2 — CID 116796215

IUPAC2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidine-2,4-diamine
SMILESNc1ccnc(Nc2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C13H14N4O2/c14-12-4-5-15-13(17-12)16-9-2-3-10-11(8-9)19-7-1-6-18-10/h2-5,8H,1,6-7H2,(H3,14,15,16,17)
InChIKeyIXIYZFZTMDAKKJ-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.96
Rot. Bonds2

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

2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidine-2,4-diamine (PubChem CID 116796215) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidine-2,4-diamine
PubChem CID116796215
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidine-2,4-diamine
SMILESNc1ccnc(Nc2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C13H14N4O2/c14-12-4-5-15-13(17-12)16-9-2-3-10-11(8-9)19-7-1-6-18-10/h2-5,8H,1,6-7H2,(H3,14,15,16,17)
InChIKeyIXIYZFZTMDAKKJ-UHFFFAOYSA-N
XLogP1.96
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N-ethylpyrimidine-2,4-diamine
CID 80748841
2-N-(4-bromophenyl)-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
CID 112904481
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112906145
2,6-dichloro-1-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzene-1,4-diamine
CID 106889855
4-N-butan-2-yl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
CID 112883635
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-2-carboxylic acid
CID 43143014
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 112904653
2-N-(1,3-benzodioxol-5-yl)-4-N-(3,5-dichlorophenyl)pyrimidine-2,4-diamine
CID 112906443
4-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methoxy-1,3,5-triazin-2-amine
CID 62857159
2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methoxypyridine-2,3-diamine
CID 115320330
3-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-3,4-diamine
CID 103077918
4-N-benzyl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-ethylpyrimidine-2,4-diamine
CID 112892993

Frequently Asked Questions

What is the IUPAC name of 2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidine-2,4-diamine (CID 116796215) is 2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidine-2,4-diamine is Nc1ccnc(Nc2ccc3c(c2)OCCCO3)n1.
What is the InChIKey of 2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidine-2,4-diamine?
The InChIKey is IXIYZFZTMDAKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c14-12-4-5-15-13(17-12)16-9-2-3-10-11(8-9)19-7-1-6-18-10/h2-5,8H,1,6-7H2,(H3,14,15,16,17).
What are the key properties of 2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidine-2,4-diamine?
2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidine-2,4-diamine has a molecular weight of 258.28 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 116796215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).