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

C21H22N4O3 — CID 176893666

IUPAC4-N-(1,3-benzodioxol-5-ylmethyl)-4-N-ethyl-6-(3-methoxyphenyl)pyrimidine-2,4-diamine
SMILESCCN(Cc1ccc2c(c1)OCO2)c1cc(-c2cccc(OC)c2)nc(N)n1
InChIInChI=1S/C21H22N4O3/c1-3-25(12-14-7-8-18-19(9-14)28-13-27-18)20-11-17(23-21(22)24-20)15-5-4-6-16(10-15)26-2/h4-11H,3,12-13H2,1-2H3,(H2,22,23,24)
InChIKeyUUGTVAQCVDGFLS-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.49
Rot. Bonds6

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

4-N-(1,3-benzodioxol-5-ylmethyl)-4-N-ethyl-6-(3-methoxyphenyl)pyrimidine-2,4-diamine (PubChem CID 176893666) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-ylmethyl)-4-N-ethyl-6-(3-methoxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-ylmethyl)-4-N-ethyl-6-(3-methoxyphenyl)pyrimidine-2,4-diamine
PubChem CID176893666
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name4-N-(1,3-benzodioxol-5-ylmethyl)-4-N-ethyl-6-(3-methoxyphenyl)pyrimidine-2,4-diamine
SMILESCCN(Cc1ccc2c(c1)OCO2)c1cc(-c2cccc(OC)c2)nc(N)n1
InChIInChI=1S/C21H22N4O3/c1-3-25(12-14-7-8-18-19(9-14)28-13-27-18)20-11-17(23-21(22)24-20)15-5-4-6-16(10-15)26-2/h4-11H,3,12-13H2,1-2H3,(H2,22,23,24)
InChIKeyUUGTVAQCVDGFLS-UHFFFAOYSA-N
XLogP3.49
TPSA82.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-4-N-ethyl-6-(3-methoxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-4-N-ethyl-6-(3-methoxyphenyl)pyrimidine-2,4-diamine (CID 176893666) is 4-N-(1,3-benzodioxol-5-ylmethyl)-4-N-ethyl-6-(3-methoxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-ylmethyl)-4-N-ethyl-6-(3-methoxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-ylmethyl)-4-N-ethyl-6-(3-methoxyphenyl)pyrimidine-2,4-diamine is CCN(Cc1ccc2c(c1)OCO2)c1cc(-c2cccc(OC)c2)nc(N)n1.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-ylmethyl)-4-N-ethyl-6-(3-methoxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is UUGTVAQCVDGFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-3-25(12-14-7-8-18-19(9-14)28-13-27-18)20-11-17(23-21(22)24-20)15-5-4-6-16(10-15)26-2/h4-11H,3,12-13H2,1-2H3,(H2,22,23,24).
What are the key properties of 4-N-(1,3-benzodioxol-5-ylmethyl)-4-N-ethyl-6-(3-methoxyphenyl)pyrimidine-2,4-diamine?
4-N-(1,3-benzodioxol-5-ylmethyl)-4-N-ethyl-6-(3-methoxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 378.43 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzodioxol-5-ylmethyl)-4-N-ethyl-6-(3-methoxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 176893666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).