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

C21H23ClN4O2 — CID 112897039

IUPAC4-N-[2-(4-chlorophenyl)ethyl]-2-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(CNc2nccc(NCCc3ccc(Cl)cc3)n2)cc1OC
InChIInChI=1S/C21H23ClN4O2/c1-27-18-8-5-16(13-19(18)28-2)14-25-21-24-12-10-20(26-21)23-11-9-15-3-6-17(22)7-4-15/h3-8,10,12-13H,9,11,14H2,1-2H3,(H2,23,24,25,26)
InChIKeyPXOYVETVJSEBLH-UHFFFAOYSA-N
MW398.89 g/mol
LogP4.41
Rot. Bonds9

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

4-N-[2-(4-chlorophenyl)ethyl]-2-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 112897039) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is 4-N-[2-(4-chlorophenyl)ethyl]-2-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-(4-chlorophenyl)ethyl]-2-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
PubChem CID112897039
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name4-N-[2-(4-chlorophenyl)ethyl]-2-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(CNc2nccc(NCCc3ccc(Cl)cc3)n2)cc1OC
InChIInChI=1S/C21H23ClN4O2/c1-27-18-8-5-16(13-19(18)28-2)14-25-21-24-12-10-20(26-21)23-11-9-15-3-6-17(22)7-4-15/h3-8,10,12-13H,9,11,14H2,1-2H3,(H2,23,24,25,26)
InChIKeyPXOYVETVJSEBLH-UHFFFAOYSA-N
XLogP4.41
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112893834
2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895133
4-N-benzyl-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112889425
2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidin-4-amine
CID 22308410
2-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112889993
2-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(2-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112892129
2-N-[(2-chlorophenyl)methyl]-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112891792
4-N-(3-chlorophenyl)-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112897013
4-N-(3-chlorophenyl)-2-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112897321
2-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112893149
4-N-(2-chlorophenyl)-2-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112897320
4-N-(4-tert-butylphenyl)-2-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112897317

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(4-chlorophenyl)ethyl]-2-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[2-(4-chlorophenyl)ethyl]-2-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine (CID 112897039) is 4-N-[2-(4-chlorophenyl)ethyl]-2-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[2-(4-chlorophenyl)ethyl]-2-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[2-(4-chlorophenyl)ethyl]-2-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine is COc1ccc(CNc2nccc(NCCc3ccc(Cl)cc3)n2)cc1OC.
What is the InChIKey of 4-N-[2-(4-chlorophenyl)ethyl]-2-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is PXOYVETVJSEBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-27-18-8-5-16(13-19(18)28-2)14-25-21-24-12-10-20(26-21)23-11-9-15-3-6-17(22)7-4-15/h3-8,10,12-13H,9,11,14H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 4-N-[2-(4-chlorophenyl)ethyl]-2-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine?
4-N-[2-(4-chlorophenyl)ethyl]-2-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 398.89 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(4-chlorophenyl)ethyl]-2-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 112897039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).