4-N-[(3-ethoxyphenyl)methyl]pyrimidine-4,6-diamine

C13H16N4O — CID 115612215

IUPAC4-N-[(3-ethoxyphenyl)methyl]pyrimidine-4,6-diamine
SMILESCCOc1cccc(CNc2cc(N)ncn2)c1
InChIInChI=1S/C13H16N4O/c1-2-18-11-5-3-4-10(6-11)8-15-13-7-12(14)16-9-17-13/h3-7,9H,2,8H2,1H3,(H3,14,15,16,17)
InChIKeyRJJGSKODAHBZPM-UHFFFAOYSA-N
MW244.30 g/mol
LogP2.07
Rot. Bonds5

About 4-N-[(3-ethoxyphenyl)methyl]pyrimidine-4,6-diamine

4-N-[(3-ethoxyphenyl)methyl]pyrimidine-4,6-diamine (PubChem CID 115612215) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 4-N-[(3-ethoxyphenyl)methyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(3-ethoxyphenyl)methyl]pyrimidine-4,6-diamine
PubChem CID115612215
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name4-N-[(3-ethoxyphenyl)methyl]pyrimidine-4,6-diamine
SMILESCCOc1cccc(CNc2cc(N)ncn2)c1
InChIInChI=1S/C13H16N4O/c1-2-18-11-5-3-4-10(6-11)8-15-13-7-12(14)16-9-17-13/h3-7,9H,2,8H2,1H3,(H3,14,15,16,17)
InChIKeyRJJGSKODAHBZPM-UHFFFAOYSA-N
XLogP2.07
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-N-[(3-ethoxyphenyl)methyl]pyridine-2,6-diamine
CID 80647155
N-[(3-ethoxyphenyl)methyl]-6-propan-2-ylpyrimidin-4-amine
CID 61241131
4-N-benzylpyrimidine-4,6-diamine
CID 3031503
4-N-[(4-ethylphenyl)methyl]pyrimidine-4,6-diamine
CID 113231864
N-[(3-ethoxyphenyl)methyl]-2,4,6-trimethylaniline
CID 39368420
N-[(3-bromophenyl)methyl]-6-ethoxypyrimidin-4-amine
CID 66329969
3-[(3-ethoxyanilino)methyl]aniline
CID 83961381
6-ethoxy-2-N-[(3-methoxyphenyl)methyl]pyridine-2,5-diamine
CID 61028652
N-[(3-ethoxyphenyl)methyl]-2,4-dimethylaniline
CID 39357473
N-[(3-ethoxyphenyl)methyl]-2-methylsulfanylaniline
CID 60871982
[6-[(3-methoxyphenyl)methylamino]pyrimidin-4-yl]cyanamide
CID 115264649
1-(3-ethoxyphenyl)-N-(pyrimidin-5-ylmethyl)methanamine
CID 62760835

Frequently Asked Questions

What is the IUPAC name of 4-N-[(3-ethoxyphenyl)methyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(3-ethoxyphenyl)methyl]pyrimidine-4,6-diamine (CID 115612215) is 4-N-[(3-ethoxyphenyl)methyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(3-ethoxyphenyl)methyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(3-ethoxyphenyl)methyl]pyrimidine-4,6-diamine is CCOc1cccc(CNc2cc(N)ncn2)c1.
What is the InChIKey of 4-N-[(3-ethoxyphenyl)methyl]pyrimidine-4,6-diamine?
The InChIKey is RJJGSKODAHBZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-2-18-11-5-3-4-10(6-11)8-15-13-7-12(14)16-9-17-13/h3-7,9H,2,8H2,1H3,(H3,14,15,16,17).
What are the key properties of 4-N-[(3-ethoxyphenyl)methyl]pyrimidine-4,6-diamine?
4-N-[(3-ethoxyphenyl)methyl]pyrimidine-4,6-diamine has a molecular weight of 244.30 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3-ethoxyphenyl)methyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 115612215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).