2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-6-methylpyrimidine-2,4-diamine

C16H19ClN4O — CID 15956131

IUPAC2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-6-methylpyrimidine-2,4-diamine
SMILESCC(C)=CCOc1cc(Nc2nc(C)cc(N)n2)ccc1Cl
InChIInChI=1S/C16H19ClN4O/c1-10(2)6-7-22-14-9-12(4-5-13(14)17)20-16-19-11(3)8-15(18)21-16/h4-6,8-9H,7H2,1-3H3,(H3,18,19,20,21)
InChIKeyLPRLDCQUISINBL-UHFFFAOYSA-N
MW318.81 g/mol
LogP4.11
Rot. Bonds5

About 2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-6-methylpyrimidine-2,4-diamine

2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 15956131) has the molecular formula C16H19ClN4O and a molecular weight of 318.81 g/mol. Its IUPAC name is 2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-6-methylpyrimidine-2,4-diamine
PubChem CID15956131
Molecular FormulaC16H19ClN4O
Molecular Weight318.81 g/mol
Exact Mass318.12
IUPAC Name2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-6-methylpyrimidine-2,4-diamine
SMILESCC(C)=CCOc1cc(Nc2nc(C)cc(N)n2)ccc1Cl
InChIInChI=1S/C16H19ClN4O/c1-10(2)6-7-22-14-9-12(4-5-13(14)17)20-16-19-11(3)8-15(18)21-16/h4-6,8-9H,7H2,1-3H3,(H3,18,19,20,21)
InChIKeyLPRLDCQUISINBL-UHFFFAOYSA-N
XLogP4.11
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(5-Chloro-2-ethoxy-phenyl)-N*4*-(4-chloro-phenyl)-pyrimidine-2,4-diamine
CID 11164727
N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-methoxy-pyrimidin-2-amine
CID 11537036
N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-methyl-pyrimidin-2-amine
CID 11601905
N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidin-2-amine
CID 15956123
N2-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidine-2,4-diamine
CID 15956127
N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-methoxy-1,3,5-triazin-2-amine
CID 16074540
N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrrolo[1,2-c]pyrimidin-1-amine
CID 16095204
N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 15956124
[2-[4-Chloro-3-(3-methylbut-2-enoxy)anilino]pyrimidin-4-yl]methanol
CID 15956128
N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4,6-dimethoxy-pyrimidin-2-amine
CID 15956130
6-chloro-N2-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidine-2,4-diamine
CID 15956132
5-bromo-N2-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidine-2,4-diamine
CID 15956134

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-6-methylpyrimidine-2,4-diamine (CID 15956131) is 2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-6-methylpyrimidine-2,4-diamine is CC(C)=CCOc1cc(Nc2nc(C)cc(N)n2)ccc1Cl.
What is the InChIKey of 2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is LPRLDCQUISINBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O/c1-10(2)6-7-22-14-9-12(4-5-13(14)17)20-16-19-11(3)8-15(18)21-16/h4-6,8-9H,7H2,1-3H3,(H3,18,19,20,21).
What are the key properties of 2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-6-methylpyrimidine-2,4-diamine?
2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 318.81 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 15956131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).