4-N-[(3,4-dimethoxyphenyl)methyl]-6-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-4,6-diamine

C22H26N4O3 — CID 112861690

IUPAC4-N-[(3,4-dimethoxyphenyl)methyl]-6-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
SMILESCOc1ccc(CCNc2cc(NCc3ccc(OC)c(OC)c3)ncn2)cc1
InChIInChI=1S/C22H26N4O3/c1-27-18-7-4-16(5-8-18)10-11-23-21-13-22(26-15-25-21)24-14-17-6-9-19(28-2)20(12-17)29-3/h4-9,12-13,15H,10-11,14H2,1-3H3,(H2,23,24,25,26)
InChIKeyMSCONYICUOSNJK-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.77
Rot. Bonds10

About 4-N-[(3,4-dimethoxyphenyl)methyl]-6-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-4,6-diamine

4-N-[(3,4-dimethoxyphenyl)methyl]-6-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-4,6-diamine (PubChem CID 112861690) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 4-N-[(3,4-dimethoxyphenyl)methyl]-6-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(3,4-dimethoxyphenyl)methyl]-6-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
PubChem CID112861690
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name4-N-[(3,4-dimethoxyphenyl)methyl]-6-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
SMILESCOc1ccc(CCNc2cc(NCc3ccc(OC)c(OC)c3)ncn2)cc1
InChIInChI=1S/C22H26N4O3/c1-27-18-7-4-16(5-8-18)10-11-23-21-13-22(26-15-25-21)24-14-17-6-9-19(28-2)20(12-17)29-3/h4-9,12-13,15H,10-11,14H2,1-3H3,(H2,23,24,25,26)
InChIKeyMSCONYICUOSNJK-UHFFFAOYSA-N
XLogP3.77
TPSA77.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860212
6-N-[2-(4-methoxyphenyl)ethyl]-4-N-[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860204
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,6-diamine
CID 112859723
6-N-[2-(4-fluorophenyl)ethyl]-4-N-[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860201
3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954340
4-N-[(3,4-dimethoxyphenyl)methyl]-6-N-[(4-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 112859178
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(3-methylbutyl)pyrimidine-4,6-diamine
CID 112862461
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(furan-2-ylmethyl)pyrimidine-4,6-diamine
CID 112858579
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[2-(2-fluorophenyl)ethyl]pyrimidine-4,6-diamine
CID 112861279
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-ethylpyrimidin-4-amine
CID 61236065
N-[(3,4-dimethoxyphenyl)methyl]-6-propylpyrimidin-4-amine
CID 61240335
4-N-[(3,4-dimethoxyphenyl)methyl]-6-N-[(3-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 112859045

Frequently Asked Questions

What is the IUPAC name of 4-N-[(3,4-dimethoxyphenyl)methyl]-6-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(3,4-dimethoxyphenyl)methyl]-6-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-4,6-diamine (CID 112861690) is 4-N-[(3,4-dimethoxyphenyl)methyl]-6-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(3,4-dimethoxyphenyl)methyl]-6-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(3,4-dimethoxyphenyl)methyl]-6-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-4,6-diamine is COc1ccc(CCNc2cc(NCc3ccc(OC)c(OC)c3)ncn2)cc1.
What is the InChIKey of 4-N-[(3,4-dimethoxyphenyl)methyl]-6-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-4,6-diamine?
The InChIKey is MSCONYICUOSNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-27-18-7-4-16(5-8-18)10-11-23-21-13-22(26-15-25-21)24-14-17-6-9-19(28-2)20(12-17)29-3/h4-9,12-13,15H,10-11,14H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 4-N-[(3,4-dimethoxyphenyl)methyl]-6-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-4,6-diamine?
4-N-[(3,4-dimethoxyphenyl)methyl]-6-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-4,6-diamine has a molecular weight of 394.48 g/mol, XLogP of 3.77, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3,4-dimethoxyphenyl)methyl]-6-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 112861690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).