4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-bromophenoxy)pyrimidine-4,5-diamine

C18H15BrN4O3 — CID 22542682

IUPAC4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-bromophenoxy)pyrimidine-4,5-diamine
SMILESNc1c(NCc2ccc3c(c2)OCO3)ncnc1Oc1ccc(Br)cc1
InChIInChI=1S/C18H15BrN4O3/c19-12-2-4-13(5-3-12)26-18-16(20)17(22-9-23-18)21-8-11-1-6-14-15(7-11)25-10-24-14/h1-7,9H,8,10,20H2,(H,21,22,23)
InChIKeySOIIMSIIFXDPGT-UHFFFAOYSA-N
MW415.25 g/mol
LogP3.95
Rot. Bonds5

About 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-bromophenoxy)pyrimidine-4,5-diamine

4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-bromophenoxy)pyrimidine-4,5-diamine (PubChem CID 22542682) has the molecular formula C18H15BrN4O3 and a molecular weight of 415.25 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-bromophenoxy)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-bromophenoxy)pyrimidine-4,5-diamine
PubChem CID22542682
Molecular FormulaC18H15BrN4O3
Molecular Weight415.25 g/mol
Exact Mass414.03
IUPAC Name4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-bromophenoxy)pyrimidine-4,5-diamine
SMILESNc1c(NCc2ccc3c(c2)OCO3)ncnc1Oc1ccc(Br)cc1
InChIInChI=1S/C18H15BrN4O3/c19-12-2-4-13(5-3-12)26-18-16(20)17(22-9-23-18)21-8-11-1-6-14-15(7-11)25-10-24-14/h1-7,9H,8,10,20H2,(H,21,22,23)
InChIKeySOIIMSIIFXDPGT-UHFFFAOYSA-N
XLogP3.95
TPSA91.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.25
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-pyridin-3-yloxypyrimidine-4,5-diamine
CID 22542643
6-(4-bromophenoxy)-4-N-[(4-methoxyphenyl)methyl]pyrimidine-4,5-diamine
CID 19142658
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-methoxypropyl)pyrimidine-4,5,6-triamine
CID 22542548
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine
CID 22542640
6-(4-bromophenoxy)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,5-diamine
CID 22542905
4-N-(1,3-benzodioxol-5-ylmethyl)quinazoline-4,6-diamine
CID 89036055
N-(1,3-benzodioxol-5-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine
CID 10448853
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-fluorophenyl)pyrimidine-4,5,6-triamine
CID 22542555
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

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-bromophenoxy)pyrimidine-4,5-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-bromophenoxy)pyrimidine-4,5-diamine (CID 22542682) is 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-bromophenoxy)pyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-bromophenoxy)pyrimidine-4,5-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-bromophenoxy)pyrimidine-4,5-diamine is Nc1c(NCc2ccc3c(c2)OCO3)ncnc1Oc1ccc(Br)cc1.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-bromophenoxy)pyrimidine-4,5-diamine?
The InChIKey is SOIIMSIIFXDPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O3/c19-12-2-4-13(5-3-12)26-18-16(20)17(22-9-23-18)21-8-11-1-6-14-15(7-11)25-10-24-14/h1-7,9H,8,10,20H2,(H,21,22,23).
What are the key properties of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-bromophenoxy)pyrimidine-4,5-diamine?
4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-bromophenoxy)pyrimidine-4,5-diamine has a molecular weight of 415.25 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-bromophenoxy)pyrimidine-4,5-diamine is sourced from PubChem (CID 22542682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).