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

C18H15FN4O2 — CID 176893673

IUPAC4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluorophenyl)pyrimidine-2,4-diamine
SMILESNc1nc(NCc2ccc3c(c2)OCO3)cc(-c2ccc(F)cc2)n1
InChIInChI=1S/C18H15FN4O2/c19-13-4-2-12(3-5-13)14-8-17(23-18(20)22-14)21-9-11-1-6-15-16(7-11)25-10-24-15/h1-8H,9-10H2,(H3,20,21,22,23)
InChIKeyDMMVKSXQXHURGN-UHFFFAOYSA-N
MW338.34 g/mol
LogP3.21
Rot. Bonds4

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

4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluorophenyl)pyrimidine-2,4-diamine (PubChem CID 176893673) has the molecular formula C18H15FN4O2 and a molecular weight of 338.34 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluorophenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluorophenyl)pyrimidine-2,4-diamine
PubChem CID176893673
Molecular FormulaC18H15FN4O2
Molecular Weight338.34 g/mol
Exact Mass338.12
IUPAC Name4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluorophenyl)pyrimidine-2,4-diamine
SMILESNc1nc(NCc2ccc3c(c2)OCO3)cc(-c2ccc(F)cc2)n1
InChIInChI=1S/C18H15FN4O2/c19-13-4-2-12(3-5-13)14-8-17(23-18(20)22-14)21-9-11-1-6-15-16(7-11)25-10-24-15/h1-8H,9-10H2,(H3,20,21,22,23)
InChIKeyDMMVKSXQXHURGN-UHFFFAOYSA-N
XLogP3.21
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluorophenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluorophenyl)pyrimidine-2,4-diamine (CID 176893673) is 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluorophenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluorophenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluorophenyl)pyrimidine-2,4-diamine is Nc1nc(NCc2ccc3c(c2)OCO3)cc(-c2ccc(F)cc2)n1.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluorophenyl)pyrimidine-2,4-diamine?
The InChIKey is DMMVKSXQXHURGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O2/c19-13-4-2-12(3-5-13)14-8-17(23-18(20)22-14)21-9-11-1-6-15-16(7-11)25-10-24-15/h1-8H,9-10H2,(H3,20,21,22,23).
What are the key properties of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluorophenyl)pyrimidine-2,4-diamine?
4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluorophenyl)pyrimidine-2,4-diamine has a molecular weight of 338.34 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluorophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 176893673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).