4-N-(1,3-benzodioxol-5-ylmethyl)-6-pyridin-3-yloxypyrimidine-4,5-diamine

C17H15N5O3 — CID 22542643

IUPAC4-N-(1,3-benzodioxol-5-ylmethyl)-6-pyridin-3-yloxypyrimidine-4,5-diamine
SMILESNc1c(NCc2ccc3c(c2)OCO3)ncnc1Oc1cccnc1
InChIInChI=1S/C17H15N5O3/c18-15-16(20-7-11-3-4-13-14(6-11)24-10-23-13)21-9-22-17(15)25-12-2-1-5-19-8-12/h1-6,8-9H,7,10,18H2,(H,20,21,22)
InChIKeyDQMJNFGNMSNVIX-UHFFFAOYSA-N
MW337.34 g/mol
LogP2.59
Rot. Bonds5

About 4-N-(1,3-benzodioxol-5-ylmethyl)-6-pyridin-3-yloxypyrimidine-4,5-diamine

4-N-(1,3-benzodioxol-5-ylmethyl)-6-pyridin-3-yloxypyrimidine-4,5-diamine (PubChem CID 22542643) has the molecular formula C17H15N5O3 and a molecular weight of 337.34 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-ylmethyl)-6-pyridin-3-yloxypyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-ylmethyl)-6-pyridin-3-yloxypyrimidine-4,5-diamine
PubChem CID22542643
Molecular FormulaC17H15N5O3
Molecular Weight337.34 g/mol
Exact Mass337.12
IUPAC Name4-N-(1,3-benzodioxol-5-ylmethyl)-6-pyridin-3-yloxypyrimidine-4,5-diamine
SMILESNc1c(NCc2ccc3c(c2)OCO3)ncnc1Oc1cccnc1
InChIInChI=1S/C17H15N5O3/c18-15-16(20-7-11-3-4-13-14(6-11)24-10-23-13)21-9-22-17(15)25-12-2-1-5-19-8-12/h1-6,8-9H,7,10,18H2,(H,20,21,22)
InChIKeyDQMJNFGNMSNVIX-UHFFFAOYSA-N
XLogP2.59
TPSA104.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-N-(1,3-benzodioxol-5-ylmethyl)-6-phenoxypyrimidine-4,5-diamine
CID 22542630
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-3-carbohydrazide
CID 22542620
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-pyridin-3-yloxypyrimidine-4,5-diamine
CID 19146525
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
CID 22542600
4-N-[(2-chlorophenyl)methyl]-6-pyridin-3-yloxypyrimidine-4,5-diamine
CID 19153291
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
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-(3-methylbutyl)pyrimidine-4,5,6-triamine
CID 22542640
4-N-(3-methoxypropyl)-6-pyridin-3-yloxypyrimidine-4,5-diamine
CID 19144247
6-(4-bromophenoxy)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,5-diamine
CID 22542905

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-pyridin-3-yloxypyrimidine-4,5-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-pyridin-3-yloxypyrimidine-4,5-diamine (CID 22542643) is 4-N-(1,3-benzodioxol-5-ylmethyl)-6-pyridin-3-yloxypyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-ylmethyl)-6-pyridin-3-yloxypyrimidine-4,5-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-ylmethyl)-6-pyridin-3-yloxypyrimidine-4,5-diamine is Nc1c(NCc2ccc3c(c2)OCO3)ncnc1Oc1cccnc1.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-pyridin-3-yloxypyrimidine-4,5-diamine?
The InChIKey is DQMJNFGNMSNVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3/c18-15-16(20-7-11-3-4-13-14(6-11)24-10-23-13)21-9-22-17(15)25-12-2-1-5-19-8-12/h1-6,8-9H,7,10,18H2,(H,20,21,22).
What are the key properties of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-pyridin-3-yloxypyrimidine-4,5-diamine?
4-N-(1,3-benzodioxol-5-ylmethyl)-6-pyridin-3-yloxypyrimidine-4,5-diamine has a molecular weight of 337.34 g/mol, XLogP of 2.59, 5 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-pyridin-3-yloxypyrimidine-4,5-diamine is sourced from PubChem (CID 22542643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).