6-ethoxy-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine

C9H12N6O — CID 66327990

IUPAC6-ethoxy-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine
SMILESCCOc1cc(NCc2ncn[nH]2)ncn1
InChIInChI=1S/C9H12N6O/c1-2-16-9-3-7(11-5-13-9)10-4-8-12-6-14-15-8/h3,5-6H,2,4H2,1H3,(H,10,11,13)(H,12,14,15)
InChIKeyCKJTWLNSAUNVBY-UHFFFAOYSA-N
MW220.24 g/mol
LogP0.61
Rot. Bonds5

About 6-ethoxy-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine

6-ethoxy-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine (PubChem CID 66327990) has the molecular formula C9H12N6O and a molecular weight of 220.24 g/mol. Its IUPAC name is 6-ethoxy-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-ethoxy-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine
PubChem CID66327990
Molecular FormulaC9H12N6O
Molecular Weight220.24 g/mol
Exact Mass220.11
IUPAC Name6-ethoxy-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine
SMILESCCOc1cc(NCc2ncn[nH]2)ncn1
InChIInChI=1S/C9H12N6O/c1-2-16-9-3-7(11-5-13-9)10-4-8-12-6-14-15-8/h3,5-6H,2,4H2,1H3,(H,10,11,13)(H,12,14,15)
InChIKeyCKJTWLNSAUNVBY-UHFFFAOYSA-N
XLogP0.61
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.24
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-ethoxy-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]pyrimidin-4-amine
CID 91660997
6-chloro-2-ethyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine
CID 106193170
6-ethoxy-N-(pyrimidin-4-ylmethyl)pyrimidin-4-amine
CID 114111488
N-(1H-imidazol-2-ylmethyl)-6-propoxypyrimidin-4-amine
CID 66329022
N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine
CID 61253577
N-[[2-(aminomethyl)phenyl]methyl]-6-ethoxypyrimidin-4-amine
CID 66319450
6-ethoxy-N-(3-methylbutyl)pyrimidin-4-amine
CID 66325707
N-[(3-bromophenyl)methyl]-6-ethoxypyrimidin-4-amine
CID 66329969
6-ethoxy-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 66328025
6-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-amine
CID 66329179
6-[(3R)-oxolan-3-yl]-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine
CID 125175212
6-chloro-2-propan-2-yl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine
CID 106193158

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine?
The IUPAC name of 6-ethoxy-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine (CID 66327990) is 6-ethoxy-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-ethoxy-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine?
The canonical SMILES for 6-ethoxy-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine is CCOc1cc(NCc2ncn[nH]2)ncn1.
What is the InChIKey of 6-ethoxy-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine?
The InChIKey is CKJTWLNSAUNVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6O/c1-2-16-9-3-7(11-5-13-9)10-4-8-12-6-14-15-8/h3,5-6H,2,4H2,1H3,(H,10,11,13)(H,12,14,15).
What are the key properties of 6-ethoxy-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine?
6-ethoxy-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine has a molecular weight of 220.24 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 66327990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).