4-N-(5-bromo-2-pyridinyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4,5,6-triamine

C17H15BrN6O2 — CID 19146453

IUPAC4-N-(5-bromo-2-pyridinyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4,5,6-triamine
SMILESNc1c(Nc2ccc3c(c2)OCCO3)ncnc1Nc1ccc(Br)cn1
InChIInChI=1S/C17H15BrN6O2/c18-10-1-4-14(20-8-10)24-17-15(19)16(21-9-22-17)23-11-2-3-12-13(7-11)26-6-5-25-12/h1-4,7-9H,5-6,19H2,(H2,20,21,22,23,24)
InChIKeyQGEHGUJMWVMGPJ-UHFFFAOYSA-N
MW415.25 g/mol
LogP3.47
Rot. Bonds4

About 4-N-(5-bromo-2-pyridinyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4,5,6-triamine

4-N-(5-bromo-2-pyridinyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4,5,6-triamine (PubChem CID 19146453) has the molecular formula C17H15BrN6O2 and a molecular weight of 415.25 g/mol. Its IUPAC name is 4-N-(5-bromo-2-pyridinyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-(5-bromo-2-pyridinyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4,5,6-triamine
PubChem CID19146453
Molecular FormulaC17H15BrN6O2
Molecular Weight415.25 g/mol
Exact Mass414.04
IUPAC Name4-N-(5-bromo-2-pyridinyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4,5,6-triamine
SMILESNc1c(Nc2ccc3c(c2)OCCO3)ncnc1Nc1ccc(Br)cn1
InChIInChI=1S/C17H15BrN6O2/c18-10-1-4-14(20-8-10)24-17-15(19)16(21-9-22-17)23-11-2-3-12-13(7-11)26-6-5-25-12/h1-4,7-9H,5-6,19H2,(H2,20,21,22,23,24)
InChIKeyQGEHGUJMWVMGPJ-UHFFFAOYSA-N
XLogP3.47
TPSA107.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.25
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-methylpyrimidine-4,5,6-triamine
CID 19135035
4-N,6-N-bis(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine
CID 22542016
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4,5-diamine
CID 79915694
4-N-(5-bromo-2-pyridinyl)pyrimidine-4,5,6-triamine
CID 19137129
1-[4-[[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 19146472
5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpyridin-2-amine
CID 84604425
1-[4-[[5-amino-6-[(5-bromo-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 19147207
6-N-(1,3-benzodioxol-5-yl)-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4,5,6-triamine
CID 22540413
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,5-dimethylphenoxy)pyrimidine-4,5-diamine
CID 22540745
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-pyridin-3-yloxypyrimidine-4,5-diamine
CID 19146525
5-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635970
6-cyclohexyloxy-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4,5-diamine
CID 19146561

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-bromo-2-pyridinyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-(5-bromo-2-pyridinyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4,5,6-triamine (CID 19146453) is 4-N-(5-bromo-2-pyridinyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-(5-bromo-2-pyridinyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-(5-bromo-2-pyridinyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4,5,6-triamine is Nc1c(Nc2ccc3c(c2)OCCO3)ncnc1Nc1ccc(Br)cn1.
What is the InChIKey of 4-N-(5-bromo-2-pyridinyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4,5,6-triamine?
The InChIKey is QGEHGUJMWVMGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN6O2/c18-10-1-4-14(20-8-10)24-17-15(19)16(21-9-22-17)23-11-2-3-12-13(7-11)26-6-5-25-12/h1-4,7-9H,5-6,19H2,(H2,20,21,22,23,24).
What are the key properties of 4-N-(5-bromo-2-pyridinyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4,5,6-triamine?
4-N-(5-bromo-2-pyridinyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4,5,6-triamine has a molecular weight of 415.25 g/mol, XLogP of 3.47, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-bromo-2-pyridinyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 19146453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).