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

C22H24N4O3 — CID 112918781

IUPAC2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
SMILESCOc1ccc(CCNc2cc(C)nc(NCc3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C22H24N4O3/c1-15-11-21(23-10-9-16-3-6-18(27-2)7-4-16)26-22(25-15)24-13-17-5-8-19-20(12-17)29-14-28-19/h3-8,11-12H,9-10,13-14H2,1-2H3,(H2,23,24,25,26)
InChIKeyYHWLKMNVYMZKJK-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.79
Rot. Bonds8

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

2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 112918781) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
PubChem CID112918781
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
SMILESCOc1ccc(CCNc2cc(C)nc(NCc3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C22H24N4O3/c1-15-11-21(23-10-9-16-3-6-18(27-2)7-4-16)26-22(25-15)24-13-17-5-8-19-20(12-17)29-14-28-19/h3-8,11-12H,9-10,13-14H2,1-2H3,(H2,23,24,25,26)
InChIKeyYHWLKMNVYMZKJK-UHFFFAOYSA-N
XLogP3.79
TPSA77.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine with MolForge

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Related Compounds

4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112918678
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112918295
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112921360
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(3-chlorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112918699
N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-6-methylpyrimidin-2-amine
CID 115626945
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-tert-butyl-6-methylpyrimidine-2,4-diamine
CID 112918790
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)ethanamine
CID 2249781
4-N-[(4-chlorophenyl)methyl]-2-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112917972
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112918738
6-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-N,4-N-bis(1,3-benzodioxol-5-ylmethyl)-1,3,5-triazine-2,4,6-triamine
CID 177395032
2-N-[(2-chlorophenyl)methyl]-4-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112917867
4-N-[2-(3-methoxyphenyl)ethyl]-2-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112921111

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine (CID 112918781) is 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine is COc1ccc(CCNc2cc(C)nc(NCc3ccc4c(c3)OCO4)n2)cc1.
What is the InChIKey of 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is YHWLKMNVYMZKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-15-11-21(23-10-9-16-3-6-18(27-2)7-4-16)26-22(25-15)24-13-17-5-8-19-20(12-17)29-14-28-19/h3-8,11-12H,9-10,13-14H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine?
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 392.46 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112918781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).