4-N-(1,3-benzodioxol-5-ylmethyl)-6-pyrazol-1-ylpyrimidine-4,5-diamine

C15H14N6O2 — CID 133365752

IUPAC4-N-(1,3-benzodioxol-5-ylmethyl)-6-pyrazol-1-ylpyrimidine-4,5-diamine
SMILESNc1c(NCc2ccc3c(c2)OCO3)ncnc1-n1cccn1
InChIInChI=1S/C15H14N6O2/c16-13-14(18-8-19-15(13)21-5-1-4-20-21)17-7-10-2-3-11-12(6-10)23-9-22-11/h1-6,8H,7,9,16H2,(H,17,18,19)
InChIKeyQXFQNFNJVMJNPN-UHFFFAOYSA-N
MW310.32 g/mol
LogP1.59
Rot. Bonds4

About 4-N-(1,3-benzodioxol-5-ylmethyl)-6-pyrazol-1-ylpyrimidine-4,5-diamine

4-N-(1,3-benzodioxol-5-ylmethyl)-6-pyrazol-1-ylpyrimidine-4,5-diamine (PubChem CID 133365752) has the molecular formula C15H14N6O2 and a molecular weight of 310.32 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-ylmethyl)-6-pyrazol-1-ylpyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-ylmethyl)-6-pyrazol-1-ylpyrimidine-4,5-diamine
PubChem CID133365752
Molecular FormulaC15H14N6O2
Molecular Weight310.32 g/mol
Exact Mass310.12
IUPAC Name4-N-(1,3-benzodioxol-5-ylmethyl)-6-pyrazol-1-ylpyrimidine-4,5-diamine
SMILESNc1c(NCc2ccc3c(c2)OCO3)ncnc1-n1cccn1
InChIInChI=1S/C15H14N6O2/c16-13-14(18-8-19-15(13)21-5-1-4-20-21)17-7-10-2-3-11-12(6-10)23-9-22-11/h1-6,8H,7,9,16H2,(H,17,18,19)
InChIKeyQXFQNFNJVMJNPN-UHFFFAOYSA-N
XLogP1.59
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-(azepan-1-yl)-4-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-4,5-diamine
CID 22542509
4-N-(1,3-benzodioxol-5-ylmethyl)-6-morpholin-4-ylpyrimidine-4,5-diamine
CID 22542508
4-N-(1,3-benzodioxol-5-ylmethyl)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 22542651
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
CID 22542600
4-N-(1,3-benzodioxol-5-ylmethyl)-6-phenoxypyrimidine-4,5-diamine
CID 22542630
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,5-diamine
CID 19153627
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine
CID 22542640
4-N-(1,3-benzodioxol-5-ylmethyl)-6-(3-methylpiperidin-1-yl)pyrimidine-4,5-diamine
CID 22542521
4-N-(1,3-benzodioxol-5-ylmethyl)-6-(2-ethylpiperidin-1-yl)pyrimidine-4,5-diamine
CID 22542524
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-fluorophenyl)pyrimidine-4,5,6-triamine
CID 22542555
4-N-(1,3-benzodioxol-5-ylmethyl)-6-pyridin-3-yloxypyrimidine-4,5-diamine
CID 22542643
ethyl 4-[5-amino-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 22542674

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-pyrazol-1-ylpyrimidine-4,5-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-pyrazol-1-ylpyrimidine-4,5-diamine (CID 133365752) is 4-N-(1,3-benzodioxol-5-ylmethyl)-6-pyrazol-1-ylpyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-ylmethyl)-6-pyrazol-1-ylpyrimidine-4,5-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-ylmethyl)-6-pyrazol-1-ylpyrimidine-4,5-diamine is Nc1c(NCc2ccc3c(c2)OCO3)ncnc1-n1cccn1.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-pyrazol-1-ylpyrimidine-4,5-diamine?
The InChIKey is QXFQNFNJVMJNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O2/c16-13-14(18-8-19-15(13)21-5-1-4-20-21)17-7-10-2-3-11-12(6-10)23-9-22-11/h1-6,8H,7,9,16H2,(H,17,18,19).
What are the key properties of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-pyrazol-1-ylpyrimidine-4,5-diamine?
4-N-(1,3-benzodioxol-5-ylmethyl)-6-pyrazol-1-ylpyrimidine-4,5-diamine has a molecular weight of 310.32 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzodioxol-5-ylmethyl)-6-pyrazol-1-ylpyrimidine-4,5-diamine is sourced from PubChem (CID 133365752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).