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

C20H28ClN3O — CID 13075403

IUPAC5-chloro-N-[2-(2-hexyl-6-methylphenoxy)ethyl]-6-methylpyrimidin-4-amine
SMILESCCCCCCc1cccc(C)c1OCCNc1ncnc(C)c1Cl
InChIInChI=1S/C20H28ClN3O/c1-4-5-6-7-10-17-11-8-9-15(2)19(17)25-13-12-22-20-18(21)16(3)23-14-24-20/h8-9,11,14H,4-7,10,12-13H2,1-3H3,(H,22,23,24)
InChIKeyRVNDDPXCKLZKRW-UHFFFAOYSA-N
MW361.92 g/mol
LogP5.36
Rot. Bonds10

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

5-chloro-N-[2-(2-hexyl-6-methylphenoxy)ethyl]-6-methylpyrimidin-4-amine (PubChem CID 13075403) has the molecular formula C20H28ClN3O and a molecular weight of 361.92 g/mol. Its IUPAC name is 5-chloro-N-[2-(2-hexyl-6-methylphenoxy)ethyl]-6-methylpyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-N-[2-(2-hexyl-6-methylphenoxy)ethyl]-6-methylpyrimidin-4-amine
PubChem CID13075403
Molecular FormulaC20H28ClN3O
Molecular Weight361.92 g/mol
Exact Mass361.19
IUPAC Name5-chloro-N-[2-(2-hexyl-6-methylphenoxy)ethyl]-6-methylpyrimidin-4-amine
SMILESCCCCCCc1cccc(C)c1OCCNc1ncnc(C)c1Cl
InChIInChI=1S/C20H28ClN3O/c1-4-5-6-7-10-17-11-8-9-15(2)19(17)25-13-12-22-20-18(21)16(3)23-14-24-20/h8-9,11,14H,4-7,10,12-13H2,1-3H3,(H,22,23,24)
InChIKeyRVNDDPXCKLZKRW-UHFFFAOYSA-N
XLogP5.36
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.92
LogP ≤ 55.36
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-(2,3,6-trimethylphenoxy)ethyl]pyrimidin-4-amine
CID 15588038
5-chloro-6-methyl-N-[2-(2,4,6-trimethylphenoxy)ethyl]pyrimidin-4-amine
CID 15588039
N-[(2-heptoxy-3-methylphenyl)methyl]-2-methylpropan-2-amine
CID 115954178
1-(2-decoxy-3-methylphenyl)-N-methylmethanamine
CID 115952261
5-ethyl-N-[2-(4-heptyl-2-methylphenoxy)ethyl]-6-methylpyrimidin-4-amine
CID 13075355
2-decoxy-1,3-dimethylbenzene
CID 83057478
1-(bromomethyl)-2-hexoxy-3-methylbenzene
CID 112614137
(2-decoxy-3-methylphenyl)methanamine
CID 115951875
(2-decoxy-3-methylphenyl)methanol
CID 115956202
1-(bromomethyl)-3-methyl-2-octoxybenzene
CID 112614072
5-chloro-N-[2-(2-ethyl-4-propan-2-ylphenoxy)ethyl]-6-methylpyrimidin-4-amine
CID 15588061
N-methyl-1-(3-methyl-2-pentoxyphenyl)methanamine
CID 112608352

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(2-hexyl-6-methylphenoxy)ethyl]-6-methylpyrimidin-4-amine?
The IUPAC name of 5-chloro-N-[2-(2-hexyl-6-methylphenoxy)ethyl]-6-methylpyrimidin-4-amine (CID 13075403) is 5-chloro-N-[2-(2-hexyl-6-methylphenoxy)ethyl]-6-methylpyrimidin-4-amine.
What is the SMILES notation for 5-chloro-N-[2-(2-hexyl-6-methylphenoxy)ethyl]-6-methylpyrimidin-4-amine?
The canonical SMILES for 5-chloro-N-[2-(2-hexyl-6-methylphenoxy)ethyl]-6-methylpyrimidin-4-amine is CCCCCCc1cccc(C)c1OCCNc1ncnc(C)c1Cl.
What is the InChIKey of 5-chloro-N-[2-(2-hexyl-6-methylphenoxy)ethyl]-6-methylpyrimidin-4-amine?
The InChIKey is RVNDDPXCKLZKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3O/c1-4-5-6-7-10-17-11-8-9-15(2)19(17)25-13-12-22-20-18(21)16(3)23-14-24-20/h8-9,11,14H,4-7,10,12-13H2,1-3H3,(H,22,23,24).
What are the key properties of 5-chloro-N-[2-(2-hexyl-6-methylphenoxy)ethyl]-6-methylpyrimidin-4-amine?
5-chloro-N-[2-(2-hexyl-6-methylphenoxy)ethyl]-6-methylpyrimidin-4-amine has a molecular weight of 361.92 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(2-hexyl-6-methylphenoxy)ethyl]-6-methylpyrimidin-4-amine is sourced from PubChem (CID 13075403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).