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

C12H19N7 — CID 72884057

IUPAC5-ethyl-4-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine
SMILESCCCn1cnnc1CNc1nc(N)ncc1CC
InChIInChI=1S/C12H19N7/c1-3-5-19-8-16-18-10(19)7-14-11-9(4-2)6-15-12(13)17-11/h6,8H,3-5,7H2,1-2H3,(H3,13,14,15,17)
InChIKeyROOYAYSJTVZKHV-UHFFFAOYSA-N
MW261.33 g/mol
LogP1.23
Rot. Bonds6

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

5-ethyl-4-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine (PubChem CID 72884057) has the molecular formula C12H19N7 and a molecular weight of 261.33 g/mol. Its IUPAC name is 5-ethyl-4-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-ethyl-4-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine
PubChem CID72884057
Molecular FormulaC12H19N7
Molecular Weight261.33 g/mol
Exact Mass261.17
IUPAC Name5-ethyl-4-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine
SMILESCCCn1cnnc1CNc1nc(N)ncc1CC
InChIInChI=1S/C12H19N7/c1-3-5-19-8-16-18-10(19)7-14-11-9(4-2)6-15-12(13)17-11/h6,8H,3-5,7H2,1-2H3,(H3,13,14,15,17)
InChIKeyROOYAYSJTVZKHV-UHFFFAOYSA-N
XLogP1.23
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 ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-ethyl-4-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine (CID 72884057) is 5-ethyl-4-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-ethyl-4-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-ethyl-4-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine is CCCn1cnnc1CNc1nc(N)ncc1CC.
What is the InChIKey of 5-ethyl-4-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine?
The InChIKey is ROOYAYSJTVZKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N7/c1-3-5-19-8-16-18-10(19)7-14-11-9(4-2)6-15-12(13)17-11/h6,8H,3-5,7H2,1-2H3,(H3,13,14,15,17).
What are the key properties of 5-ethyl-4-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine?
5-ethyl-4-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine has a molecular weight of 261.33 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 72884057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).