4-N-[3-(4-chloropyrazol-1-yl)propyl]-5-ethylpyrimidine-2,4-diamine

C12H17ClN6 — CID 72904629

IUPAC4-N-[3-(4-chloropyrazol-1-yl)propyl]-5-ethylpyrimidine-2,4-diamine
SMILESCCc1cnc(N)nc1NCCCn1cc(Cl)cn1
InChIInChI=1S/C12H17ClN6/c1-2-9-6-16-12(14)18-11(9)15-4-3-5-19-8-10(13)7-17-19/h6-8H,2-5H2,1H3,(H3,14,15,16,18)
InChIKeyGTUKCDXWFWBHEX-UHFFFAOYSA-N
MW280.76 g/mol
LogP1.97
Rot. Bonds6

About 4-N-[3-(4-chloropyrazol-1-yl)propyl]-5-ethylpyrimidine-2,4-diamine

4-N-[3-(4-chloropyrazol-1-yl)propyl]-5-ethylpyrimidine-2,4-diamine (PubChem CID 72904629) has the molecular formula C12H17ClN6 and a molecular weight of 280.76 g/mol. Its IUPAC name is 4-N-[3-(4-chloropyrazol-1-yl)propyl]-5-ethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[3-(4-chloropyrazol-1-yl)propyl]-5-ethylpyrimidine-2,4-diamine
PubChem CID72904629
Molecular FormulaC12H17ClN6
Molecular Weight280.76 g/mol
Exact Mass280.12
IUPAC Name4-N-[3-(4-chloropyrazol-1-yl)propyl]-5-ethylpyrimidine-2,4-diamine
SMILESCCc1cnc(N)nc1NCCCn1cc(Cl)cn1
InChIInChI=1S/C12H17ClN6/c1-2-9-6-16-12(14)18-11(9)15-4-3-5-19-8-10(13)7-17-19/h6-8H,2-5H2,1H3,(H3,14,15,16,18)
InChIKeyGTUKCDXWFWBHEX-UHFFFAOYSA-N
XLogP1.97
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(4-chloropyrazol-1-yl)propyl]-5-ethylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[3-(4-chloropyrazol-1-yl)propyl]-5-ethylpyrimidine-2,4-diamine (CID 72904629) is 4-N-[3-(4-chloropyrazol-1-yl)propyl]-5-ethylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[3-(4-chloropyrazol-1-yl)propyl]-5-ethylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[3-(4-chloropyrazol-1-yl)propyl]-5-ethylpyrimidine-2,4-diamine is CCc1cnc(N)nc1NCCCn1cc(Cl)cn1.
What is the InChIKey of 4-N-[3-(4-chloropyrazol-1-yl)propyl]-5-ethylpyrimidine-2,4-diamine?
The InChIKey is GTUKCDXWFWBHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN6/c1-2-9-6-16-12(14)18-11(9)15-4-3-5-19-8-10(13)7-17-19/h6-8H,2-5H2,1H3,(H3,14,15,16,18).
What are the key properties of 4-N-[3-(4-chloropyrazol-1-yl)propyl]-5-ethylpyrimidine-2,4-diamine?
4-N-[3-(4-chloropyrazol-1-yl)propyl]-5-ethylpyrimidine-2,4-diamine has a molecular weight of 280.76 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-(4-chloropyrazol-1-yl)propyl]-5-ethylpyrimidine-2,4-diamine is sourced from PubChem (CID 72904629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).