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

C21H24N4O2 — CID 112889425

IUPAC4-N-benzyl-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(CCNc2nccc(NCc3ccccc3)n2)cc1OC
InChIInChI=1S/C21H24N4O2/c1-26-18-9-8-16(14-19(18)27-2)10-12-22-21-23-13-11-20(25-21)24-15-17-6-4-3-5-7-17/h3-9,11,13-14H,10,12,15H2,1-2H3,(H2,22,23,24,25)
InChIKeyZNCULXPUDNBPTN-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.76
Rot. Bonds9

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

4-N-benzyl-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine (PubChem CID 112889425) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 4-N-benzyl-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-benzyl-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine
PubChem CID112889425
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name4-N-benzyl-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(CCNc2nccc(NCc3ccccc3)n2)cc1OC
InChIInChI=1S/C21H24N4O2/c1-26-18-9-8-16(14-19(18)27-2)10-12-22-21-23-13-11-20(25-21)24-15-17-6-4-3-5-7-17/h3-9,11,13-14H,10,12,15H2,1-2H3,(H2,22,23,24,25)
InChIKeyZNCULXPUDNBPTN-UHFFFAOYSA-N
XLogP3.76
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(2-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112892129
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-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112893149
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-[2-(4-chlorophenyl)ethyl]-2-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112897039
2-N-benzyl-4-N-[(2-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112889572
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
2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 115978129
2-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2,3-dimethylphenyl)pyrimidine-2,4-diamine
CID 112897002
2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidin-4-amine
CID 22308410

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-benzyl-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine (CID 112889425) is 4-N-benzyl-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-benzyl-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-benzyl-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine is COc1ccc(CCNc2nccc(NCc3ccccc3)n2)cc1OC.
What is the InChIKey of 4-N-benzyl-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine?
The InChIKey is ZNCULXPUDNBPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-26-18-9-8-16(14-19(18)27-2)10-12-22-21-23-13-11-20(25-21)24-15-17-6-4-3-5-7-17/h3-9,11,13-14H,10,12,15H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 4-N-benzyl-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine?
4-N-benzyl-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine has a molecular weight of 364.45 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 112889425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).