5-methoxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one

C9H12N6O2 — CID 136817732

IUPAC5-methoxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one
SMILESCOc1c(NC(C)c2ncn[nH]2)nc[nH]c1=O
InChIInChI=1S/C9H12N6O2/c1-5(7-11-4-13-15-7)14-8-6(17-2)9(16)12-3-10-8/h3-5H,1-2H3,(H,11,13,15)(H2,10,12,14,16)
InChIKeyGPZUGDYBZHBJJN-UHFFFAOYSA-N
MW236.24 g/mol
LogP0.07
Rot. Bonds4

About 5-methoxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one

5-methoxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one (PubChem CID 136817732) has the molecular formula C9H12N6O2 and a molecular weight of 236.24 g/mol. Its IUPAC name is 5-methoxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-methoxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one
PubChem CID136817732
Molecular FormulaC9H12N6O2
Molecular Weight236.24 g/mol
Exact Mass236.10
IUPAC Name5-methoxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one
SMILESCOc1c(NC(C)c2ncn[nH]2)nc[nH]c1=O
InChIInChI=1S/C9H12N6O2/c1-5(7-11-4-13-15-7)14-8-6(17-2)9(16)12-3-10-8/h3-5H,1-2H3,(H,11,13,15)(H2,10,12,14,16)
InChIKeyGPZUGDYBZHBJJN-UHFFFAOYSA-N
XLogP0.07
TPSA108.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-methoxy-4-[1-(2-methylphenyl)ethylamino]-1H-pyrimidin-6-one
CID 136974927
4-[1-(4-aminophenyl)ethylamino]-5-methoxy-1H-pyrimidin-6-one
CID 136979130
4-[1-(4-chlorophenyl)ethylamino]-5-methoxy-1H-pyrimidin-6-one
CID 136974912
4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methoxy-1H-pyrimidin-6-one
CID 136949437
3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylbutanoic acid
CID 136972381
5-methoxy-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one
CID 136975974
4-(1-cyclopropylethylamino)-5-methoxy-1H-pyrimidin-6-one
CID 136973988
3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanamide
CID 136977320
4-[1-(5-chlorothiophen-2-yl)ethylamino]-5-methoxy-1H-pyrimidin-6-one
CID 136974800
2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylpropanamide
CID 136974783
N-ethyl-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanamide
CID 137016272
N-ethyl-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-N-methylpropanamide
CID 136980716

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-methoxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one (CID 136817732) is 5-methoxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-methoxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-methoxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one is COc1c(NC(C)c2ncn[nH]2)nc[nH]c1=O.
What is the InChIKey of 5-methoxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one?
The InChIKey is GPZUGDYBZHBJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6O2/c1-5(7-11-4-13-15-7)14-8-6(17-2)9(16)12-3-10-8/h3-5H,1-2H3,(H,11,13,15)(H2,10,12,14,16).
What are the key properties of 5-methoxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one?
5-methoxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one has a molecular weight of 236.24 g/mol, XLogP of 0.07, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136817732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).