N-[2-(4-chlorophenoxy)ethyl]-4,6-dimethylpyrimidin-2-amine

C14H16ClN3O — CID 78848661

IUPACN-[2-(4-chlorophenoxy)ethyl]-4,6-dimethylpyrimidin-2-amine
SMILESCc1cc(C)nc(NCCOc2ccc(Cl)cc2)n1
InChIInChI=1S/C14H16ClN3O/c1-10-9-11(2)18-14(17-10)16-7-8-19-13-5-3-12(15)4-6-13/h3-6,9H,7-8H2,1-2H3,(H,16,17,18)
InChIKeyZWBZQFWJWHWEBS-UHFFFAOYSA-N
MW277.76 g/mol
LogP3.24
Rot. Bonds5

About N-[2-(4-chlorophenoxy)ethyl]-4,6-dimethylpyrimidin-2-amine

N-[2-(4-chlorophenoxy)ethyl]-4,6-dimethylpyrimidin-2-amine (PubChem CID 78848661) has the molecular formula C14H16ClN3O and a molecular weight of 277.76 g/mol. Its IUPAC name is N-[2-(4-chlorophenoxy)ethyl]-4,6-dimethylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-(4-chlorophenoxy)ethyl]-4,6-dimethylpyrimidin-2-amine
PubChem CID78848661
Molecular FormulaC14H16ClN3O
Molecular Weight277.76 g/mol
Exact Mass277.10
IUPAC NameN-[2-(4-chlorophenoxy)ethyl]-4,6-dimethylpyrimidin-2-amine
SMILESCc1cc(C)nc(NCCOc2ccc(Cl)cc2)n1
InChIInChI=1S/C14H16ClN3O/c1-10-9-11(2)18-14(17-10)16-7-8-19-13-5-3-12(15)4-6-13/h3-6,9H,7-8H2,1-2H3,(H,16,17,18)
InChIKeyZWBZQFWJWHWEBS-UHFFFAOYSA-N
XLogP3.24
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.76
LogP ≤ 53.24
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

N-[2-[(4-chlorophenyl)methoxy]ethyl]-4,6-dimethylpyrimidin-2-amine
CID 133390142
2-N-(2-methoxyethyl)-4-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112911567
2-N-[2-(4-methoxyphenoxy)ethyl]-6-methyl-4-N-(3-methylbutyl)pyrimidine-2,4-diamine
CID 112924535
N-[(4-chlorophenyl)methyl]-4,6-dimethylpyrimidin-2-amine chloride
CID 53351957
4-N-cycloheptyl-2-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112924534
4-chloro-N-[2-[(6-methyl-3-pyridinyl)oxy]ethyl]aniline
CID 55092712
4-chloro-6-ethyl-N-[2-(4-methoxyphenoxy)ethyl]pyrimidin-2-amine
CID 82460969
N-[2-(4-methoxyphenoxy)ethyl]-4-methyl-6-morpholin-4-ylpyrimidin-2-amine
CID 112912114
N-(2-butoxyethyl)-4,6-dimethylpyrimidin-2-amine
CID 61175879
4-chloro-N-[2-(4-propoxyphenoxy)ethyl]aniline
CID 63517333
4-N-[2-(4-methoxyphenoxy)ethyl]-6-methyl-2-N-prop-2-enylpyrimidine-2,4-diamine
CID 112907953
4-N-[(4-chlorophenyl)methyl]-2-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112917972

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-4,6-dimethylpyrimidin-2-amine?
The IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-4,6-dimethylpyrimidin-2-amine (CID 78848661) is N-[2-(4-chlorophenoxy)ethyl]-4,6-dimethylpyrimidin-2-amine.
What is the SMILES notation for N-[2-(4-chlorophenoxy)ethyl]-4,6-dimethylpyrimidin-2-amine?
The canonical SMILES for N-[2-(4-chlorophenoxy)ethyl]-4,6-dimethylpyrimidin-2-amine is Cc1cc(C)nc(NCCOc2ccc(Cl)cc2)n1.
What is the InChIKey of N-[2-(4-chlorophenoxy)ethyl]-4,6-dimethylpyrimidin-2-amine?
The InChIKey is ZWBZQFWJWHWEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O/c1-10-9-11(2)18-14(17-10)16-7-8-19-13-5-3-12(15)4-6-13/h3-6,9H,7-8H2,1-2H3,(H,16,17,18).
What are the key properties of N-[2-(4-chlorophenoxy)ethyl]-4,6-dimethylpyrimidin-2-amine?
N-[2-(4-chlorophenoxy)ethyl]-4,6-dimethylpyrimidin-2-amine has a molecular weight of 277.76 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenoxy)ethyl]-4,6-dimethylpyrimidin-2-amine is sourced from PubChem (CID 78848661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).