5-chloro-6-methyl-N-[2-(2-methyl-4-prop-2-enylphenoxy)ethyl]pyrimidin-4-amine

C17H20ClN3O — CID 15588050

IUPAC5-chloro-6-methyl-N-[2-(2-methyl-4-prop-2-enylphenoxy)ethyl]pyrimidin-4-amine
SMILESC=CCc1ccc(OCCNc2ncnc(C)c2Cl)c(C)c1
InChIInChI=1S/C17H20ClN3O/c1-4-5-14-6-7-15(12(2)10-14)22-9-8-19-17-16(18)13(3)20-11-21-17/h4,6-7,10-11H,1,5,8-9H2,2-3H3,(H,19,20,21)
InChIKeyWBOKGABBMZEWTM-UHFFFAOYSA-N
MW317.82 g/mol
LogP3.97
Rot. Bonds7

About 5-chloro-6-methyl-N-[2-(2-methyl-4-prop-2-enylphenoxy)ethyl]pyrimidin-4-amine

5-chloro-6-methyl-N-[2-(2-methyl-4-prop-2-enylphenoxy)ethyl]pyrimidin-4-amine (PubChem CID 15588050) has the molecular formula C17H20ClN3O and a molecular weight of 317.82 g/mol. Its IUPAC name is 5-chloro-6-methyl-N-[2-(2-methyl-4-prop-2-enylphenoxy)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-6-methyl-N-[2-(2-methyl-4-prop-2-enylphenoxy)ethyl]pyrimidin-4-amine
PubChem CID15588050
Molecular FormulaC17H20ClN3O
Molecular Weight317.82 g/mol
Exact Mass317.13
IUPAC Name5-chloro-6-methyl-N-[2-(2-methyl-4-prop-2-enylphenoxy)ethyl]pyrimidin-4-amine
SMILESC=CCc1ccc(OCCNc2ncnc(C)c2Cl)c(C)c1
InChIInChI=1S/C17H20ClN3O/c1-4-5-14-6-7-15(12(2)10-14)22-9-8-19-17-16(18)13(3)20-11-21-17/h4,6-7,10-11H,1,5,8-9H2,2-3H3,(H,19,20,21)
InChIKeyWBOKGABBMZEWTM-UHFFFAOYSA-N
XLogP3.97
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-methyl-N-[2-(2-methyl-4-prop-2-enylphenoxy)ethyl]pyrimidin-4-amine?
The IUPAC name of 5-chloro-6-methyl-N-[2-(2-methyl-4-prop-2-enylphenoxy)ethyl]pyrimidin-4-amine (CID 15588050) is 5-chloro-6-methyl-N-[2-(2-methyl-4-prop-2-enylphenoxy)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-6-methyl-N-[2-(2-methyl-4-prop-2-enylphenoxy)ethyl]pyrimidin-4-amine?
The canonical SMILES for 5-chloro-6-methyl-N-[2-(2-methyl-4-prop-2-enylphenoxy)ethyl]pyrimidin-4-amine is C=CCc1ccc(OCCNc2ncnc(C)c2Cl)c(C)c1.
What is the InChIKey of 5-chloro-6-methyl-N-[2-(2-methyl-4-prop-2-enylphenoxy)ethyl]pyrimidin-4-amine?
The InChIKey is WBOKGABBMZEWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O/c1-4-5-14-6-7-15(12(2)10-14)22-9-8-19-17-16(18)13(3)20-11-21-17/h4,6-7,10-11H,1,5,8-9H2,2-3H3,(H,19,20,21).
What are the key properties of 5-chloro-6-methyl-N-[2-(2-methyl-4-prop-2-enylphenoxy)ethyl]pyrimidin-4-amine?
5-chloro-6-methyl-N-[2-(2-methyl-4-prop-2-enylphenoxy)ethyl]pyrimidin-4-amine has a molecular weight of 317.82 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-methyl-N-[2-(2-methyl-4-prop-2-enylphenoxy)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 15588050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).