2-N-(4-bromophenyl)-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine

C18H15BrN4O2 — CID 112904481

IUPAC2-N-(4-bromophenyl)-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
SMILESBrc1ccc(Nc2nccc(Nc3ccc4c(c3)OCCO4)n2)cc1
InChIInChI=1S/C18H15BrN4O2/c19-12-1-3-13(4-2-12)22-18-20-8-7-17(23-18)21-14-5-6-15-16(11-14)25-10-9-24-15/h1-8,11H,9-10H2,(H2,20,21,22,23)
InChIKeyCGKFOQHHNKAZFH-UHFFFAOYSA-N
MW399.25 g/mol
LogP4.50
Rot. Bonds4

About 2-N-(4-bromophenyl)-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine

2-N-(4-bromophenyl)-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine (PubChem CID 112904481) has the molecular formula C18H15BrN4O2 and a molecular weight of 399.25 g/mol. Its IUPAC name is 2-N-(4-bromophenyl)-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-bromophenyl)-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
PubChem CID112904481
Molecular FormulaC18H15BrN4O2
Molecular Weight399.25 g/mol
Exact Mass398.04
IUPAC Name2-N-(4-bromophenyl)-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
SMILESBrc1ccc(Nc2nccc(Nc3ccc4c(c3)OCCO4)n2)cc1
InChIInChI=1S/C18H15BrN4O2/c19-12-1-3-13(4-2-12)22-18-20-8-7-17(23-18)21-14-5-6-15-16(11-14)25-10-9-24-15/h1-8,11H,9-10H2,(H2,20,21,22,23)
InChIKeyCGKFOQHHNKAZFH-UHFFFAOYSA-N
XLogP4.50
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.25
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112906145
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-bromo-4-methylphenyl)pyrimidine-2,4-diamine
CID 112904503
2-N-(1,3-benzodioxol-5-yl)-4-N-(4-bromo-3-methylphenyl)pyrimidine-2,4-diamine
CID 112906402
2-N-(1,3-benzodioxol-5-yl)-4-N-(3,5-dichlorophenyl)pyrimidine-2,4-diamine
CID 112906443
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
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-(3-methylphenyl)pyrimidine-2,4-diamine
CID 112901881
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2,5-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112905312
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethyl-6-methylphenyl)pyrimidine-2,4-diamine
CID 112903040
2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidine-2,4-diamine
CID 116796215

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-bromophenyl)-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-bromophenyl)-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine (CID 112904481) is 2-N-(4-bromophenyl)-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-bromophenyl)-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-bromophenyl)-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine is Brc1ccc(Nc2nccc(Nc3ccc4c(c3)OCCO4)n2)cc1.
What is the InChIKey of 2-N-(4-bromophenyl)-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine?
The InChIKey is CGKFOQHHNKAZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O2/c19-12-1-3-13(4-2-12)22-18-20-8-7-17(23-18)21-14-5-6-15-16(11-14)25-10-9-24-15/h1-8,11H,9-10H2,(H2,20,21,22,23).
What are the key properties of 2-N-(4-bromophenyl)-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine?
2-N-(4-bromophenyl)-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine has a molecular weight of 399.25 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-bromophenyl)-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112904481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).