4-N-(1,3-benzodioxol-5-ylmethyl)-6-(3-phenylmethoxyphenyl)pyrimidine-2,4-diamine

C25H22N4O3 — CID 176893663

IUPAC4-N-(1,3-benzodioxol-5-ylmethyl)-6-(3-phenylmethoxyphenyl)pyrimidine-2,4-diamine
SMILESNc1nc(NCc2ccc3c(c2)OCO3)cc(-c2cccc(OCc3ccccc3)c2)n1
InChIInChI=1S/C25H22N4O3/c26-25-28-21(19-7-4-8-20(12-19)30-15-17-5-2-1-3-6-17)13-24(29-25)27-14-18-9-10-22-23(11-18)32-16-31-22/h1-13H,14-16H2,(H3,26,27,28,29)
InChIKeyAMKCOPVCGJZUFX-UHFFFAOYSA-N
MW426.48 g/mol
LogP4.65
Rot. Bonds7

About 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(3-phenylmethoxyphenyl)pyrimidine-2,4-diamine

4-N-(1,3-benzodioxol-5-ylmethyl)-6-(3-phenylmethoxyphenyl)pyrimidine-2,4-diamine (PubChem CID 176893663) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(3-phenylmethoxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-ylmethyl)-6-(3-phenylmethoxyphenyl)pyrimidine-2,4-diamine
PubChem CID176893663
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC Name4-N-(1,3-benzodioxol-5-ylmethyl)-6-(3-phenylmethoxyphenyl)pyrimidine-2,4-diamine
SMILESNc1nc(NCc2ccc3c(c2)OCO3)cc(-c2cccc(OCc3ccccc3)c2)n1
InChIInChI=1S/C25H22N4O3/c26-25-28-21(19-7-4-8-20(12-19)30-15-17-5-2-1-3-6-17)13-24(29-25)27-14-18-9-10-22-23(11-18)32-16-31-22/h1-13H,14-16H2,(H3,26,27,28,29)
InChIKeyAMKCOPVCGJZUFX-UHFFFAOYSA-N
XLogP4.65
TPSA91.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(3-phenylmethoxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(3-phenylmethoxyphenyl)pyrimidine-2,4-diamine (CID 176893663) is 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(3-phenylmethoxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(3-phenylmethoxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(3-phenylmethoxyphenyl)pyrimidine-2,4-diamine is Nc1nc(NCc2ccc3c(c2)OCO3)cc(-c2cccc(OCc3ccccc3)c2)n1.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(3-phenylmethoxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is AMKCOPVCGJZUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3/c26-25-28-21(19-7-4-8-20(12-19)30-15-17-5-2-1-3-6-17)13-24(29-25)27-14-18-9-10-22-23(11-18)32-16-31-22/h1-13H,14-16H2,(H3,26,27,28,29).
What are the key properties of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(3-phenylmethoxyphenyl)pyrimidine-2,4-diamine?
4-N-(1,3-benzodioxol-5-ylmethyl)-6-(3-phenylmethoxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 426.48 g/mol, XLogP of 4.65, 7 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-(3-phenylmethoxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 176893663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).