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

C22H26N4O3 — CID 112895133

IUPAC2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
SMILESCOc1cccc(CCNc2ccnc(NCc3ccc(OC)c(OC)c3)n2)c1
InChIInChI=1S/C22H26N4O3/c1-27-18-6-4-5-16(13-18)9-11-23-21-10-12-24-22(26-21)25-15-17-7-8-19(28-2)20(14-17)29-3/h4-8,10,12-14H,9,11,15H2,1-3H3,(H2,23,24,25,26)
InChIKeyIKIOQKOLOSCEJM-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.77
Rot. Bonds10

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

2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine (PubChem CID 112895133) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
PubChem CID112895133
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
SMILESCOc1cccc(CCNc2ccnc(NCc3ccc(OC)c(OC)c3)n2)c1
InChIInChI=1S/C22H26N4O3/c1-27-18-6-4-5-16(13-18)9-11-23-21-10-12-24-22(26-21)25-15-17-7-8-19(28-2)20(14-17)29-3/h4-8,10,12-14H,9,11,15H2,1-3H3,(H2,23,24,25,26)
InChIKeyIKIOQKOLOSCEJM-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

4-N-[2-(3-methoxyphenyl)ethyl]-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895126
2-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112889993
4-N-[2-(3-methoxyphenyl)ethyl]-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112893824
4-N-benzyl-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112889425
4-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112893834
4-N-[2-(4-chlorophenyl)ethyl]-2-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112897039
2-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(2-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112892129
2-N-[2-(3-methoxyphenyl)ethyl]-4-N-(3-methylbutyl)pyrimidine-2,4-diamine
CID 112895255
4-N-[2-(3-methoxyphenyl)ethyl]-2-N-(3-methylbutyl)pyrimidine-2,4-diamine
CID 112895145
2-N-[(2-fluorophenyl)methyl]-4-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112891251
4-N-tert-butyl-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895252
2-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112893149

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine (CID 112895133) is 2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine is COc1cccc(CCNc2ccnc(NCc3ccc(OC)c(OC)c3)n2)c1.
What is the InChIKey of 2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine?
The InChIKey is IKIOQKOLOSCEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-27-18-6-4-5-16(13-18)9-11-23-21-10-12-24-22(26-21)25-15-17-7-8-19(28-2)20(14-17)29-3/h4-8,10,12-14H,9,11,15H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine?
2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-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 2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 112895133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).