4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-methylpyrimidine-4,5,6-triamine

C13H15N5O2 — CID 19135035

IUPAC4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-methylpyrimidine-4,5,6-triamine
SMILESCNc1ncnc(Nc2ccc3c(c2)OCCO3)c1N
InChIInChI=1S/C13H15N5O2/c1-15-12-11(14)13(17-7-16-12)18-8-2-3-9-10(6-8)20-5-4-19-9/h2-3,6-7H,4-5,14H2,1H3,(H2,15,16,17,18)
InChIKeyPDAYLUVYNZGHQN-UHFFFAOYSA-N
MW273.30 g/mol
LogP1.62
Rot. Bonds3

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

4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-methylpyrimidine-4,5,6-triamine (PubChem CID 19135035) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-methylpyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-methylpyrimidine-4,5,6-triamine
PubChem CID19135035
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC Name4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-methylpyrimidine-4,5,6-triamine
SMILESCNc1ncnc(Nc2ccc3c(c2)OCCO3)c1N
InChIInChI=1S/C13H15N5O2/c1-15-12-11(14)13(17-7-16-12)18-8-2-3-9-10(6-8)20-5-4-19-9/h2-3,6-7H,4-5,14H2,1H3,(H2,15,16,17,18)
InChIKeyPDAYLUVYNZGHQN-UHFFFAOYSA-N
XLogP1.62
TPSA94.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-N,6-N-bis(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine
CID 22542016
1-[4-[[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 19146472
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)pyrimidine-4,5-diamine
CID 79915694
4-N-(5-bromo-2-pyridinyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4,5,6-triamine
CID 19146453
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(4-methoxyphenoxy)pyrimidine-4,5-diamine
CID 19146563
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]pyrimidine-4,5,6-triamine
CID 19142541
4-N-benzyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-methylpyrimidine-4,5,6-triamine
CID 22539575
6-cyclohexyloxy-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4,5-diamine
CID 19146561
4-N-(1,3-benzodioxol-5-yl)-6-(2-tert-butylhydrazinyl)pyrimidine-4,5-diamine
CID 22542184
3,5-dichloro-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-methylpyridine-2,6-diamine
CID 102754992
6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19146479

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-methylpyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-methylpyrimidine-4,5,6-triamine (CID 19135035) is 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-methylpyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-methylpyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-methylpyrimidine-4,5,6-triamine is CNc1ncnc(Nc2ccc3c(c2)OCCO3)c1N.
What is the InChIKey of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-methylpyrimidine-4,5,6-triamine?
The InChIKey is PDAYLUVYNZGHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2/c1-15-12-11(14)13(17-7-16-12)18-8-2-3-9-10(6-8)20-5-4-19-9/h2-3,6-7H,4-5,14H2,1H3,(H2,15,16,17,18).
What are the key properties of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-methylpyrimidine-4,5,6-triamine?
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-methylpyrimidine-4,5,6-triamine has a molecular weight of 273.30 g/mol, XLogP of 1.62, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-methylpyrimidine-4,5,6-triamine is sourced from PubChem (CID 19135035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).