5-chloro-N-[2-[4-(3-chloro-5-methylphenoxy)phenyl]ethyl]-6-ethylpyrimidin-4-amine

C21H21Cl2N3O — CID 118344893

IUPAC5-chloro-N-[2-[4-(3-chloro-5-methylphenoxy)phenyl]ethyl]-6-ethylpyrimidin-4-amine
SMILESCCc1ncnc(NCCc2ccc(Oc3cc(C)cc(Cl)c3)cc2)c1Cl
InChIInChI=1S/C21H21Cl2N3O/c1-3-19-20(23)21(26-13-25-19)24-9-8-15-4-6-17(7-5-15)27-18-11-14(2)10-16(22)12-18/h4-7,10-13H,3,8-9H2,1-2H3,(H,24,25,26)
InChIKeyNFFGPGFSTJXWAI-UHFFFAOYSA-N
MW402.33 g/mol
LogP6.10
Rot. Bonds7

About 5-chloro-N-[2-[4-(3-chloro-5-methylphenoxy)phenyl]ethyl]-6-ethylpyrimidin-4-amine

5-chloro-N-[2-[4-(3-chloro-5-methylphenoxy)phenyl]ethyl]-6-ethylpyrimidin-4-amine (PubChem CID 118344893) has the molecular formula C21H21Cl2N3O and a molecular weight of 402.33 g/mol. Its IUPAC name is 5-chloro-N-[2-[4-(3-chloro-5-methylphenoxy)phenyl]ethyl]-6-ethylpyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-N-[2-[4-(3-chloro-5-methylphenoxy)phenyl]ethyl]-6-ethylpyrimidin-4-amine
PubChem CID118344893
Molecular FormulaC21H21Cl2N3O
Molecular Weight402.33 g/mol
Exact Mass401.11
IUPAC Name5-chloro-N-[2-[4-(3-chloro-5-methylphenoxy)phenyl]ethyl]-6-ethylpyrimidin-4-amine
SMILESCCc1ncnc(NCCc2ccc(Oc3cc(C)cc(Cl)c3)cc2)c1Cl
InChIInChI=1S/C21H21Cl2N3O/c1-3-19-20(23)21(26-13-25-19)24-9-8-15-4-6-17(7-5-15)27-18-11-14(2)10-16(22)12-18/h4-7,10-13H,3,8-9H2,1-2H3,(H,24,25,26)
InChIKeyNFFGPGFSTJXWAI-UHFFFAOYSA-N
XLogP6.10
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.33
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-6-methyl-N-[2-[4-(4-methylphenoxy)phenyl]ethyl]pyrimidin-4-amine
CID 144611754
5-chloro-N-[2-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenyl]ethyl]-6-ethyl-2-methylpyrimidin-4-amine
CID 118344880
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-ethylpyrimidin-4-amine;hydrochloride
CID 162332013
5-chloro-N-[2-(5-chloro-3-fluoro-2-pyridinyl)ethyl]-6-ethylpyrimidin-4-amine
CID 171782361
5-chloro-N-[2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]-3-pyridinyl]ethyl]-6-ethylpyrimidin-4-amine
CID 90131212
6-chloro-N-[2-(4-ethoxyphenyl)ethyl]quinazolin-4-amine
CID 23631998
5-chloro-6-(1-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
CID 18982854
1-chloro-3-methyl-5-(4-methylphenoxy)benzene
CID 20577508
N'-(5-chloro-6-ethylpyrimidin-4-yl)-N-ethylethane-1,2-diamine
CID 117063434
4-N-[2-(4-chlorophenyl)ethyl]-6-N-ethyl-5-methylpyrimidine-4,6-diamine
CID 80794560
N-[2-(4-benzyl-2-methylphenoxy)ethyl]-5-chloro-6-ethylpyrimidin-4-amine
CID 67895073
4-amino-1-[5-chloro-2-[[5-[2-[(5-chloro-6-ethylpyrimidin-4-yl)amino]ethyl]-2-pyridinyl]oxy]phenyl]pyrimidin-2-one
CID 155471347

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[4-(3-chloro-5-methylphenoxy)phenyl]ethyl]-6-ethylpyrimidin-4-amine?
The IUPAC name of 5-chloro-N-[2-[4-(3-chloro-5-methylphenoxy)phenyl]ethyl]-6-ethylpyrimidin-4-amine (CID 118344893) is 5-chloro-N-[2-[4-(3-chloro-5-methylphenoxy)phenyl]ethyl]-6-ethylpyrimidin-4-amine.
What is the SMILES notation for 5-chloro-N-[2-[4-(3-chloro-5-methylphenoxy)phenyl]ethyl]-6-ethylpyrimidin-4-amine?
The canonical SMILES for 5-chloro-N-[2-[4-(3-chloro-5-methylphenoxy)phenyl]ethyl]-6-ethylpyrimidin-4-amine is CCc1ncnc(NCCc2ccc(Oc3cc(C)cc(Cl)c3)cc2)c1Cl.
What is the InChIKey of 5-chloro-N-[2-[4-(3-chloro-5-methylphenoxy)phenyl]ethyl]-6-ethylpyrimidin-4-amine?
The InChIKey is NFFGPGFSTJXWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O/c1-3-19-20(23)21(26-13-25-19)24-9-8-15-4-6-17(7-5-15)27-18-11-14(2)10-16(22)12-18/h4-7,10-13H,3,8-9H2,1-2H3,(H,24,25,26).
What are the key properties of 5-chloro-N-[2-[4-(3-chloro-5-methylphenoxy)phenyl]ethyl]-6-ethylpyrimidin-4-amine?
5-chloro-N-[2-[4-(3-chloro-5-methylphenoxy)phenyl]ethyl]-6-ethylpyrimidin-4-amine has a molecular weight of 402.33 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-[4-(3-chloro-5-methylphenoxy)phenyl]ethyl]-6-ethylpyrimidin-4-amine is sourced from PubChem (CID 118344893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).