4-N-(1,3-benzodioxol-5-yl)-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine

C20H20N4O3 — CID 112895552

IUPAC4-N-(1,3-benzodioxol-5-yl)-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(CCNc2nccc(Nc3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C20H20N4O3/c1-25-16-5-2-14(3-6-16)8-10-21-20-22-11-9-19(24-20)23-15-4-7-17-18(12-15)27-13-26-17/h2-7,9,11-12H,8,10,13H2,1H3,(H2,21,22,23,24)
InChIKeyDWTUYUDNRJIFEH-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.61
Rot. Bonds7

About 4-N-(1,3-benzodioxol-5-yl)-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine

4-N-(1,3-benzodioxol-5-yl)-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine (PubChem CID 112895552) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-yl)-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-yl)-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
PubChem CID112895552
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name4-N-(1,3-benzodioxol-5-yl)-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(CCNc2nccc(Nc3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C20H20N4O3/c1-25-16-5-2-14(3-6-16)8-10-21-20-22-11-9-19(24-20)23-15-4-7-17-18(12-15)27-13-26-17/h2-7,9,11-12H,8,10,13H2,1H3,(H2,21,22,23,24)
InChIKeyDWTUYUDNRJIFEH-UHFFFAOYSA-N
XLogP3.61
TPSA77.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895328
4-N-(3-methoxyphenyl)-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895526
4-N-(1,3-benzodioxol-5-yl)-2-N-(2,5-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112905311
2-N-(1,3-benzodioxol-5-yl)-4-N-(2,5-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112905279
4-N-(4-methoxyphenyl)-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895302
5-N-(1,3-benzodioxol-5-yl)-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954312
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112921360
2-N-[2-(4-methoxyphenyl)ethyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112895537
2-N-[2-(3-chlorophenyl)ethyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
CID 112901485
2-N-[2-(3-chlorophenyl)ethyl]-4-N-(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 112901462
4-N-(1,3-benzodioxol-5-yl)-2-N-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine
CID 112904323
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 112904653

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine (CID 112895552) is 4-N-(1,3-benzodioxol-5-yl)-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-yl)-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-yl)-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine is COc1ccc(CCNc2nccc(Nc3ccc4c(c3)OCO4)n2)cc1.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-yl)-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine?
The InChIKey is DWTUYUDNRJIFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-25-16-5-2-14(3-6-16)8-10-21-20-22-11-9-19(24-20)23-15-4-7-17-18(12-15)27-13-26-17/h2-7,9,11-12H,8,10,13H2,1H3,(H2,21,22,23,24).
What are the key properties of 4-N-(1,3-benzodioxol-5-yl)-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine?
4-N-(1,3-benzodioxol-5-yl)-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine has a molecular weight of 364.41 g/mol, XLogP of 3.61, 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-yl)-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 112895552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).