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

C13H21N7 — CID 72926789

IUPAC4-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-5-ethylpyrimidine-2,4-diamine
SMILESCCc1cnc(N)nc1NCCCn1nc(C)nc1C
InChIInChI=1S/C13H21N7/c1-4-11-8-16-13(14)18-12(11)15-6-5-7-20-10(3)17-9(2)19-20/h8H,4-7H2,1-3H3,(H3,14,15,16,18)
InChIKeyASVSZDVLYAMNKF-UHFFFAOYSA-N
MW275.36 g/mol
LogP1.33
Rot. Bonds6

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

4-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-5-ethylpyrimidine-2,4-diamine (PubChem CID 72926789) has the molecular formula C13H21N7 and a molecular weight of 275.36 g/mol. Its IUPAC name is 4-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-5-ethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-5-ethylpyrimidine-2,4-diamine
PubChem CID72926789
Molecular FormulaC13H21N7
Molecular Weight275.36 g/mol
Exact Mass275.19
IUPAC Name4-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-5-ethylpyrimidine-2,4-diamine
SMILESCCc1cnc(N)nc1NCCCn1nc(C)nc1C
InChIInChI=1S/C13H21N7/c1-4-11-8-16-13(14)18-12(11)15-6-5-7-20-10(3)17-9(2)19-20/h8H,4-7H2,1-3H3,(H3,14,15,16,18)
InChIKeyASVSZDVLYAMNKF-UHFFFAOYSA-N
XLogP1.33
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-5-ethylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-5-ethylpyrimidine-2,4-diamine (CID 72926789) is 4-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-5-ethylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-5-ethylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-5-ethylpyrimidine-2,4-diamine is CCc1cnc(N)nc1NCCCn1nc(C)nc1C.
What is the InChIKey of 4-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-5-ethylpyrimidine-2,4-diamine?
The InChIKey is ASVSZDVLYAMNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N7/c1-4-11-8-16-13(14)18-12(11)15-6-5-7-20-10(3)17-9(2)19-20/h8H,4-7H2,1-3H3,(H3,14,15,16,18).
What are the key properties of 4-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-5-ethylpyrimidine-2,4-diamine?
4-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-5-ethylpyrimidine-2,4-diamine has a molecular weight of 275.36 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-5-ethylpyrimidine-2,4-diamine is sourced from PubChem (CID 72926789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).