6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(5-chloro-2-pyridinyl)pyrimidine-4,5,6-triamine

C17H15ClN6O2 — CID 22542570

IUPAC6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(5-chloro-2-pyridinyl)pyrimidine-4,5,6-triamine
SMILESNc1c(NCc2ccc3c(c2)OCO3)ncnc1Nc1ccc(Cl)cn1
InChIInChI=1S/C17H15ClN6O2/c18-11-2-4-14(20-7-11)24-17-15(19)16(22-8-23-17)21-6-10-1-3-12-13(5-10)26-9-25-12/h1-5,7-8H,6,9,19H2,(H2,20,21,22,23,24)
InChIKeyBYFOAJLXDULCLP-UHFFFAOYSA-N
MW370.80 g/mol
LogP3.19
Rot. Bonds5

About 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(5-chloro-2-pyridinyl)pyrimidine-4,5,6-triamine

6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(5-chloro-2-pyridinyl)pyrimidine-4,5,6-triamine (PubChem CID 22542570) has the molecular formula C17H15ClN6O2 and a molecular weight of 370.80 g/mol. Its IUPAC name is 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(5-chloro-2-pyridinyl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(5-chloro-2-pyridinyl)pyrimidine-4,5,6-triamine
PubChem CID22542570
Molecular FormulaC17H15ClN6O2
Molecular Weight370.80 g/mol
Exact Mass370.09
IUPAC Name6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(5-chloro-2-pyridinyl)pyrimidine-4,5,6-triamine
SMILESNc1c(NCc2ccc3c(c2)OCO3)ncnc1Nc1ccc(Cl)cn1
InChIInChI=1S/C17H15ClN6O2/c18-11-2-4-14(20-7-11)24-17-15(19)16(22-8-23-17)21-6-10-1-3-12-13(5-10)26-9-25-12/h1-5,7-8H,6,9,19H2,(H2,20,21,22,23,24)
InChIKeyBYFOAJLXDULCLP-UHFFFAOYSA-N
XLogP3.19
TPSA107.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.80
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(5-chloro-2-pyridinyl)pyrimidine-4,5,6-triamine with MolForge

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Related Compounds

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-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
CID 22542600
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-N-(3-methoxypropyl)pyrimidine-4,5,6-triamine
CID 22542548
4-N-(1,3-benzodioxol-5-ylmethyl)-6-pyrazol-1-ylpyrimidine-4,5-diamine
CID 133365752
N'-[5-amino-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 22542627
4-N-(1,3-benzodioxol-5-ylmethyl)-6-phenoxypyrimidine-4,5-diamine
CID 22542630
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-pyridin-3-yloxypyrimidine-4,5-diamine
CID 22542643
4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-bromophenoxy)pyrimidine-4,5-diamine
CID 22542682
N'-[5-amino-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]pyridine-4-carbohydrazide
CID 22542619

Frequently Asked Questions

What is the IUPAC name of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(5-chloro-2-pyridinyl)pyrimidine-4,5,6-triamine?
The IUPAC name of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(5-chloro-2-pyridinyl)pyrimidine-4,5,6-triamine (CID 22542570) is 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(5-chloro-2-pyridinyl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(5-chloro-2-pyridinyl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(5-chloro-2-pyridinyl)pyrimidine-4,5,6-triamine is Nc1c(NCc2ccc3c(c2)OCO3)ncnc1Nc1ccc(Cl)cn1.
What is the InChIKey of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(5-chloro-2-pyridinyl)pyrimidine-4,5,6-triamine?
The InChIKey is BYFOAJLXDULCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6O2/c18-11-2-4-14(20-7-11)24-17-15(19)16(22-8-23-17)21-6-10-1-3-12-13(5-10)26-9-25-12/h1-5,7-8H,6,9,19H2,(H2,20,21,22,23,24).
What are the key properties of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(5-chloro-2-pyridinyl)pyrimidine-4,5,6-triamine?
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(5-chloro-2-pyridinyl)pyrimidine-4,5,6-triamine has a molecular weight of 370.80 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(5-chloro-2-pyridinyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 22542570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).