N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-methylpyrimidin-2-amine

C16H18ClN3O — CID 11601905

IUPACN-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-methylpyrimidin-2-amine
SMILESCC(C)=CCOc1cc(Nc2nccc(C)n2)ccc1Cl
InChIInChI=1S/C16H18ClN3O/c1-11(2)7-9-21-15-10-13(4-5-14(15)17)20-16-18-8-6-12(3)19-16/h4-8,10H,9H2,1-3H3,(H,18,19,20)
InChIKeyVZOYNRPXSBLBAR-UHFFFAOYSA-N
MW303.79 g/mol
LogP4.53
Rot. Bonds5

About N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-methylpyrimidin-2-amine

N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-methylpyrimidin-2-amine (PubChem CID 11601905) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-methylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-methylpyrimidin-2-amine
PubChem CID11601905
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC NameN-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-methylpyrimidin-2-amine
SMILESCC(C)=CCOc1cc(Nc2nccc(C)n2)ccc1Cl
InChIInChI=1S/C16H18ClN3O/c1-11(2)7-9-21-15-10-13(4-5-14(15)17)20-16-18-8-6-12(3)19-16/h4-8,10H,9H2,1-3H3,(H,18,19,20)
InChIKeyVZOYNRPXSBLBAR-UHFFFAOYSA-N
XLogP4.53
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-methylpyrimidin-2-amine?
The IUPAC name of N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-methylpyrimidin-2-amine (CID 11601905) is N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-methylpyrimidin-2-amine.
What is the SMILES notation for N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-methylpyrimidin-2-amine?
The canonical SMILES for N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-methylpyrimidin-2-amine is CC(C)=CCOc1cc(Nc2nccc(C)n2)ccc1Cl.
What is the InChIKey of N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-methylpyrimidin-2-amine?
The InChIKey is VZOYNRPXSBLBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O/c1-11(2)7-9-21-15-10-13(4-5-14(15)17)20-16-18-8-6-12(3)19-16/h4-8,10H,9H2,1-3H3,(H,18,19,20).
What are the key properties of N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-methylpyrimidin-2-amine?
N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-methylpyrimidin-2-amine has a molecular weight of 303.79 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-methylpyrimidin-2-amine is sourced from PubChem (CID 11601905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).