6-ethyl-5-methyl-4-N-[3-(1,2,4-triazol-4-yl)propyl]pyrimidine-2,4-diamine

C12H19N7 — CID 72929761

IUPAC6-ethyl-5-methyl-4-N-[3-(1,2,4-triazol-4-yl)propyl]pyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(NCCCn2cnnc2)c1C
InChIInChI=1S/C12H19N7/c1-3-10-9(2)11(18-12(13)17-10)14-5-4-6-19-7-15-16-8-19/h7-8H,3-6H2,1-2H3,(H3,13,14,17,18)
InChIKeyRCBDSTUTLFSAJS-UHFFFAOYSA-N
MW261.33 g/mol
LogP1.02
Rot. Bonds6

About 6-ethyl-5-methyl-4-N-[3-(1,2,4-triazol-4-yl)propyl]pyrimidine-2,4-diamine

6-ethyl-5-methyl-4-N-[3-(1,2,4-triazol-4-yl)propyl]pyrimidine-2,4-diamine (PubChem CID 72929761) has the molecular formula C12H19N7 and a molecular weight of 261.33 g/mol. Its IUPAC name is 6-ethyl-5-methyl-4-N-[3-(1,2,4-triazol-4-yl)propyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-ethyl-5-methyl-4-N-[3-(1,2,4-triazol-4-yl)propyl]pyrimidine-2,4-diamine
PubChem CID72929761
Molecular FormulaC12H19N7
Molecular Weight261.33 g/mol
Exact Mass261.17
IUPAC Name6-ethyl-5-methyl-4-N-[3-(1,2,4-triazol-4-yl)propyl]pyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(NCCCn2cnnc2)c1C
InChIInChI=1S/C12H19N7/c1-3-10-9(2)11(18-12(13)17-10)14-5-4-6-19-7-15-16-8-19/h7-8H,3-6H2,1-2H3,(H3,13,14,17,18)
InChIKeyRCBDSTUTLFSAJS-UHFFFAOYSA-N
XLogP1.02
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 51.02
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 6-ethyl-5-methyl-4-N-[3-(1,2,4-triazol-4-yl)propyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-ethyl-5-methyl-4-N-[3-(1,2,4-triazol-4-yl)propyl]pyrimidine-2,4-diamine (CID 72929761) is 6-ethyl-5-methyl-4-N-[3-(1,2,4-triazol-4-yl)propyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-ethyl-5-methyl-4-N-[3-(1,2,4-triazol-4-yl)propyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-ethyl-5-methyl-4-N-[3-(1,2,4-triazol-4-yl)propyl]pyrimidine-2,4-diamine is CCc1nc(N)nc(NCCCn2cnnc2)c1C.
What is the InChIKey of 6-ethyl-5-methyl-4-N-[3-(1,2,4-triazol-4-yl)propyl]pyrimidine-2,4-diamine?
The InChIKey is RCBDSTUTLFSAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N7/c1-3-10-9(2)11(18-12(13)17-10)14-5-4-6-19-7-15-16-8-19/h7-8H,3-6H2,1-2H3,(H3,13,14,17,18).
What are the key properties of 6-ethyl-5-methyl-4-N-[3-(1,2,4-triazol-4-yl)propyl]pyrimidine-2,4-diamine?
6-ethyl-5-methyl-4-N-[3-(1,2,4-triazol-4-yl)propyl]pyrimidine-2,4-diamine has a molecular weight of 261.33 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-methyl-4-N-[3-(1,2,4-triazol-4-yl)propyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 72929761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).