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

C15H17ClN4O — CID 15956127

IUPAC2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidine-2,4-diamine
SMILESCC(C)=CCOc1cc(Nc2nccc(N)n2)ccc1Cl
InChIInChI=1S/C15H17ClN4O/c1-10(2)6-8-21-13-9-11(3-4-12(13)16)19-15-18-7-5-14(17)20-15/h3-7,9H,8H2,1-2H3,(H3,17,18,19,20)
InChIKeyIRLXRFGKKUKBGG-UHFFFAOYSA-N
MW304.78 g/mol
LogP3.80
Rot. Bonds5

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

2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidine-2,4-diamine (PubChem CID 15956127) has the molecular formula C15H17ClN4O and a molecular weight of 304.78 g/mol. Its IUPAC name is 2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidine-2,4-diamine
PubChem CID15956127
Molecular FormulaC15H17ClN4O
Molecular Weight304.78 g/mol
Exact Mass304.11
IUPAC Name2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidine-2,4-diamine
SMILESCC(C)=CCOc1cc(Nc2nccc(N)n2)ccc1Cl
InChIInChI=1S/C15H17ClN4O/c1-10(2)6-8-21-13-9-11(3-4-12(13)16)19-15-18-7-5-14(17)20-15/h3-7,9H,8H2,1-2H3,(H3,17,18,19,20)
InChIKeyIRLXRFGKKUKBGG-UHFFFAOYSA-N
XLogP3.80
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidine-2,4-diamine (CID 15956127) is 2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidine-2,4-diamine is CC(C)=CCOc1cc(Nc2nccc(N)n2)ccc1Cl.
What is the InChIKey of 2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidine-2,4-diamine?
The InChIKey is IRLXRFGKKUKBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O/c1-10(2)6-8-21-13-9-11(3-4-12(13)16)19-15-18-7-5-14(17)20-15/h3-7,9H,8H2,1-2H3,(H3,17,18,19,20).
What are the key properties of 2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidine-2,4-diamine?
2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]pyrimidine-2,4-diamine has a molecular weight of 304.78 g/mol, XLogP of 3.80, 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]pyrimidine-2,4-diamine is sourced from PubChem (CID 15956127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).