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

C9H12N6O2 — CID 136975974

IUPAC5-methoxy-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one
SMILESCOc1c(NCCc2ncn[nH]2)nc[nH]c1=O
InChIInChI=1S/C9H12N6O2/c1-17-7-8(12-4-13-9(7)16)10-3-2-6-11-5-14-15-6/h4-5H,2-3H2,1H3,(H,11,14,15)(H2,10,12,13,16)
InChIKeyOBYNWSMFQSPFHC-UHFFFAOYSA-N
MW236.23 g/mol
LogP-0.45
Rot. Bonds5

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

5-methoxy-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one (PubChem CID 136975974) has the molecular formula C9H12N6O2 and a molecular weight of 236.23 g/mol. Its IUPAC name is 5-methoxy-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-methoxy-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one
PubChem CID136975974
Molecular FormulaC9H12N6O2
Molecular Weight236.23 g/mol
Exact Mass236.10
IUPAC Name5-methoxy-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one
SMILESCOc1c(NCCc2ncn[nH]2)nc[nH]c1=O
InChIInChI=1S/C9H12N6O2/c1-17-7-8(12-4-13-9(7)16)10-3-2-6-11-5-14-15-6/h4-5H,2-3H2,1H3,(H,11,14,15)(H2,10,12,13,16)
InChIKeyOBYNWSMFQSPFHC-UHFFFAOYSA-N
XLogP-0.45
TPSA108.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one
CID 136975971
5-methoxy-4-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]-1H-pyrimidin-6-one
CID 136975236
5-methoxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one
CID 136817732
5-methoxy-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]-1H-pyrimidin-6-one
CID 136975614
4-(3-aminopentylamino)-5-methoxy-1H-pyrimidin-6-one
CID 137008774
4-[(3-amino-4-methoxybutyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 137011790
5-methoxy-4-[(2-methoxy-2-methylpropyl)amino]-1H-pyrimidin-6-one
CID 136976940
4-(2,2-dimethylbutylamino)-5-methoxy-1H-pyrimidin-6-one
CID 136768849
6-chloro-5-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrimidin-4-amine
CID 106195121
4-(2-cyclopentyloxyethylamino)-5-methoxy-1H-pyrimidin-6-one
CID 137016441
3-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-1,1-dimethylurea
CID 136976704
4-(2-ethylbutylamino)-5-methoxy-1H-pyrimidin-6-one
CID 136977399

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-methoxy-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one (CID 136975974) is 5-methoxy-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-methoxy-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-methoxy-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one is COc1c(NCCc2ncn[nH]2)nc[nH]c1=O.
What is the InChIKey of 5-methoxy-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one?
The InChIKey is OBYNWSMFQSPFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6O2/c1-17-7-8(12-4-13-9(7)16)10-3-2-6-11-5-14-15-6/h4-5H,2-3H2,1H3,(H,11,14,15)(H2,10,12,13,16).
What are the key properties of 5-methoxy-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one?
5-methoxy-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one has a molecular weight of 236.23 g/mol, XLogP of -0.45, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136975974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).