5-ethyl-N-[2-(4-heptyl-2-methylphenoxy)ethyl]-6-methylpyrimidin-4-amine

C23H35N3O — CID 13075355

IUPAC5-ethyl-N-[2-(4-heptyl-2-methylphenoxy)ethyl]-6-methylpyrimidin-4-amine
SMILESCCCCCCCc1ccc(OCCNc2ncnc(C)c2CC)c(C)c1
InChIInChI=1S/C23H35N3O/c1-5-7-8-9-10-11-20-12-13-22(18(3)16-20)27-15-14-24-23-21(6-2)19(4)25-17-26-23/h12-13,16-17H,5-11,14-15H2,1-4H3,(H,24,25,26)
InChIKeyNNLQIKLQTIYOBM-UHFFFAOYSA-N
MW369.55 g/mol
LogP5.66
Rot. Bonds12

About 5-ethyl-N-[2-(4-heptyl-2-methylphenoxy)ethyl]-6-methylpyrimidin-4-amine

5-ethyl-N-[2-(4-heptyl-2-methylphenoxy)ethyl]-6-methylpyrimidin-4-amine (PubChem CID 13075355) has the molecular formula C23H35N3O and a molecular weight of 369.55 g/mol. Its IUPAC name is 5-ethyl-N-[2-(4-heptyl-2-methylphenoxy)ethyl]-6-methylpyrimidin-4-amine.

Molecular Properties

Compound Name5-ethyl-N-[2-(4-heptyl-2-methylphenoxy)ethyl]-6-methylpyrimidin-4-amine
PubChem CID13075355
Molecular FormulaC23H35N3O
Molecular Weight369.55 g/mol
Exact Mass369.28
IUPAC Name5-ethyl-N-[2-(4-heptyl-2-methylphenoxy)ethyl]-6-methylpyrimidin-4-amine
SMILESCCCCCCCc1ccc(OCCNc2ncnc(C)c2CC)c(C)c1
InChIInChI=1S/C23H35N3O/c1-5-7-8-9-10-11-20-12-13-22(18(3)16-20)27-15-14-24-23-21(6-2)19(4)25-17-26-23/h12-13,16-17H,5-11,14-15H2,1-4H3,(H,24,25,26)
InChIKeyNNLQIKLQTIYOBM-UHFFFAOYSA-N
XLogP5.66
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.55
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-chloro-6-methyl-N-[2-(2-methyl-4-prop-2-enylphenoxy)ethyl]pyrimidin-4-amine
CID 15588050
6-methyl-5-[(4-methylphenyl)methyl]-N-octylpyrimidin-4-amine
CID 143373114
N-[2-(4-benzyl-2-methylphenoxy)ethyl]-5-chloro-6-ethylpyrimidin-4-amine
CID 67895073
1,2-dimethyl-4-octylbenzene
CID 14044616
5-(3-methyl-4-octoxyphenyl)-2-propylpentanoic acid
CID 142267675
5-chloro-6-methyl-N-[2-(2-methyl-4-pentan-2-ylphenoxy)ethyl]pyrimidin-4-amine
CID 15588049
5-chloro-N-[2-(2-hexyl-6-methylphenoxy)ethyl]-6-methylpyrimidin-4-amine
CID 13075403
4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-hexadecylpyrimidine-4,5,6-triamine
CID 22541634
5-bromo-6-methyl-N-[2-(2-methyl-4-propan-2-ylphenoxy)ethyl]pyrimidin-4-amine
CID 13075416
3-(4-ethoxy-3-methylphenyl)-N-methylpropan-1-amine
CID 95439947
1-(4-bromobutoxy)-2-methyl-4-propylbenzene
CID 22367705
4-heptyl-2-methylaniline
CID 23348805

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-[2-(4-heptyl-2-methylphenoxy)ethyl]-6-methylpyrimidin-4-amine?
The IUPAC name of 5-ethyl-N-[2-(4-heptyl-2-methylphenoxy)ethyl]-6-methylpyrimidin-4-amine (CID 13075355) is 5-ethyl-N-[2-(4-heptyl-2-methylphenoxy)ethyl]-6-methylpyrimidin-4-amine.
What is the SMILES notation for 5-ethyl-N-[2-(4-heptyl-2-methylphenoxy)ethyl]-6-methylpyrimidin-4-amine?
The canonical SMILES for 5-ethyl-N-[2-(4-heptyl-2-methylphenoxy)ethyl]-6-methylpyrimidin-4-amine is CCCCCCCc1ccc(OCCNc2ncnc(C)c2CC)c(C)c1.
What is the InChIKey of 5-ethyl-N-[2-(4-heptyl-2-methylphenoxy)ethyl]-6-methylpyrimidin-4-amine?
The InChIKey is NNLQIKLQTIYOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O/c1-5-7-8-9-10-11-20-12-13-22(18(3)16-20)27-15-14-24-23-21(6-2)19(4)25-17-26-23/h12-13,16-17H,5-11,14-15H2,1-4H3,(H,24,25,26).
What are the key properties of 5-ethyl-N-[2-(4-heptyl-2-methylphenoxy)ethyl]-6-methylpyrimidin-4-amine?
5-ethyl-N-[2-(4-heptyl-2-methylphenoxy)ethyl]-6-methylpyrimidin-4-amine has a molecular weight of 369.55 g/mol, XLogP of 5.66, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-[2-(4-heptyl-2-methylphenoxy)ethyl]-6-methylpyrimidin-4-amine is sourced from PubChem (CID 13075355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).