N-[2-(4-benzyl-2-methylphenoxy)ethyl]-5-chloro-6-ethylpyrimidin-4-amine

C22H24ClN3O — CID 67895073

IUPACN-[2-(4-benzyl-2-methylphenoxy)ethyl]-5-chloro-6-ethylpyrimidin-4-amine
SMILESCCc1ncnc(NCCOc2ccc(Cc3ccccc3)cc2C)c1Cl
InChIInChI=1S/C22H24ClN3O/c1-3-19-21(23)22(26-15-25-19)24-11-12-27-20-10-9-18(13-16(20)2)14-17-7-5-4-6-8-17/h4-10,13,15H,3,11-12,14H2,1-2H3,(H,24,25,26)
InChIKeyJDYFPDQUNFJPRF-UHFFFAOYSA-N
MW381.91 g/mol
LogP5.08
Rot. Bonds8

About N-[2-(4-benzyl-2-methylphenoxy)ethyl]-5-chloro-6-ethylpyrimidin-4-amine

N-[2-(4-benzyl-2-methylphenoxy)ethyl]-5-chloro-6-ethylpyrimidin-4-amine (PubChem CID 67895073) has the molecular formula C22H24ClN3O and a molecular weight of 381.91 g/mol. Its IUPAC name is N-[2-(4-benzyl-2-methylphenoxy)ethyl]-5-chloro-6-ethylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(4-benzyl-2-methylphenoxy)ethyl]-5-chloro-6-ethylpyrimidin-4-amine
PubChem CID67895073
Molecular FormulaC22H24ClN3O
Molecular Weight381.91 g/mol
Exact Mass381.16
IUPAC NameN-[2-(4-benzyl-2-methylphenoxy)ethyl]-5-chloro-6-ethylpyrimidin-4-amine
SMILESCCc1ncnc(NCCOc2ccc(Cc3ccccc3)cc2C)c1Cl
InChIInChI=1S/C22H24ClN3O/c1-3-19-21(23)22(26-15-25-19)24-11-12-27-20-10-9-18(13-16(20)2)14-17-7-5-4-6-8-17/h4-10,13,15H,3,11-12,14H2,1-2H3,(H,24,25,26)
InChIKeyJDYFPDQUNFJPRF-UHFFFAOYSA-N
XLogP5.08
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.91
LogP ≤ 55.08
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
5-ethyl-N-[2-(4-heptyl-2-methylphenoxy)ethyl]-6-methylpyrimidin-4-amine
CID 13075355
5-chloro-6-methyl-N-[2-(2-methyl-4-pentan-2-ylphenoxy)ethyl]pyrimidin-4-amine
CID 15588049
5-chloro-6-methyl-N-[2-(2,4,6-trimethylphenoxy)ethyl]pyrimidin-4-amine
CID 15588039
N'-(5-chloro-6-ethylpyrimidin-4-yl)-N-ethylethane-1,2-diamine
CID 117063434
5-chloro-N-[2-[4-(3-chloro-5-methylphenoxy)phenyl]ethyl]-6-ethylpyrimidin-4-amine
CID 118344893
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-ethylpyrimidin-4-amine;hydrochloride
CID 162332013
5-chloro-N-[2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-3-pyridinyl]ethyl]-6-ethylpyrimidin-4-amine
CID 90131212
5-chloro-N-[2-(2-ethyl-4-propan-2-ylphenoxy)ethyl]-6-methylpyrimidin-4-amine
CID 15588061
N-[2-(4-butan-2-yl-2-ethylphenoxy)ethyl]-5-chloro-6-methylpyrimidin-4-amine
CID 15588065
6-chloro-5-ethyl-N-[2-(2-ethylphenoxy)ethyl]pyrimidin-4-amine
CID 13075482
5-chloro-N-[2-[5-(2,4-dichlorophenyl)-1-methylpyrazol-3-yl]oxyethyl]-6-ethylpyrimidin-4-amine
CID 155176710

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzyl-2-methylphenoxy)ethyl]-5-chloro-6-ethylpyrimidin-4-amine?
The IUPAC name of N-[2-(4-benzyl-2-methylphenoxy)ethyl]-5-chloro-6-ethylpyrimidin-4-amine (CID 67895073) is N-[2-(4-benzyl-2-methylphenoxy)ethyl]-5-chloro-6-ethylpyrimidin-4-amine.
What is the SMILES notation for N-[2-(4-benzyl-2-methylphenoxy)ethyl]-5-chloro-6-ethylpyrimidin-4-amine?
The canonical SMILES for N-[2-(4-benzyl-2-methylphenoxy)ethyl]-5-chloro-6-ethylpyrimidin-4-amine is CCc1ncnc(NCCOc2ccc(Cc3ccccc3)cc2C)c1Cl.
What is the InChIKey of N-[2-(4-benzyl-2-methylphenoxy)ethyl]-5-chloro-6-ethylpyrimidin-4-amine?
The InChIKey is JDYFPDQUNFJPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O/c1-3-19-21(23)22(26-15-25-19)24-11-12-27-20-10-9-18(13-16(20)2)14-17-7-5-4-6-8-17/h4-10,13,15H,3,11-12,14H2,1-2H3,(H,24,25,26).
What are the key properties of N-[2-(4-benzyl-2-methylphenoxy)ethyl]-5-chloro-6-ethylpyrimidin-4-amine?
N-[2-(4-benzyl-2-methylphenoxy)ethyl]-5-chloro-6-ethylpyrimidin-4-amine has a molecular weight of 381.91 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzyl-2-methylphenoxy)ethyl]-5-chloro-6-ethylpyrimidin-4-amine is sourced from PubChem (CID 67895073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).