4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-5-iodo-1H-pyrimidin-6-one

C9H11IN6O — CID 136730495

IUPAC4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-5-iodo-1H-pyrimidin-6-one
SMILESCCn1cnnc1CNc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H11IN6O/c1-2-16-5-14-15-6(16)3-11-8-7(10)9(17)13-4-12-8/h4-5H,2-3H2,1H3,(H2,11,12,13,17)
InChIKeyPWQGQLFZAOBPNF-UHFFFAOYSA-N
MW346.13 g/mol
LogP0.60
Rot. Bonds4

About 4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-5-iodo-1H-pyrimidin-6-one

4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136730495) has the molecular formula C9H11IN6O and a molecular weight of 346.13 g/mol. Its IUPAC name is 4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136730495
Molecular FormulaC9H11IN6O
Molecular Weight346.13 g/mol
Exact Mass346.00
IUPAC Name4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-5-iodo-1H-pyrimidin-6-one
SMILESCCn1cnnc1CNc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H11IN6O/c1-2-16-5-14-15-6(16)3-11-8-7(10)9(17)13-4-12-8/h4-5H,2-3H2,1H3,(H2,11,12,13,17)
InChIKeyPWQGQLFZAOBPNF-UHFFFAOYSA-N
XLogP0.60
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.13
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-1H-pyrimidin-6-one
CID 136974331
4-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-methoxy-6-N-methylpyrimidine-4,6-diamine
CID 106304492
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylpropan-2-amine
CID 79256368
5-iodo-4-[(5-methylpyrazin-2-yl)methylamino]-1H-pyrimidin-6-one
CID 137016386
2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-dimethylacetamide
CID 136993962
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-methylsulfonylpyridin-2-amine
CID 106544213
5-chloro-4-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-N-methylpyrimidine-2,4-diamine
CID 114170995
4-[(2-amino-3-ethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 137003223
4-chloro-6-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyrimidine-5-carbaldehyde
CID 114170948
4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136811579
6-N-ethyl-4-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-propan-2-ylpyrimidine-4,6-diamine
CID 106304510
2-ethyl-4-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-N,5-dimethylpyrimidine-4,6-diamine
CID 106304573

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-5-iodo-1H-pyrimidin-6-one (CID 136730495) is 4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-5-iodo-1H-pyrimidin-6-one is CCn1cnnc1CNc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is PWQGQLFZAOBPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IN6O/c1-2-16-5-14-15-6(16)3-11-8-7(10)9(17)13-4-12-8/h4-5H,2-3H2,1H3,(H2,11,12,13,17).
What are the key properties of 4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-5-iodo-1H-pyrimidin-6-one?
4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 346.13 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136730495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).