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

C9H11IN6O — CID 136956954

IUPAC5-iodo-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-1H-pyrimidin-6-one
SMILESCn1cnc(CCNc2nc[nH]c(=O)c2I)n1
InChIInChI=1S/C9H11IN6O/c1-16-5-14-6(15-16)2-3-11-8-7(10)9(17)13-4-12-8/h4-5H,2-3H2,1H3,(H2,11,12,13,17)
InChIKeyWZQRRXRCBZBMBH-UHFFFAOYSA-N
MW346.13 g/mol
LogP0.16
Rot. Bonds4

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

5-iodo-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-1H-pyrimidin-6-one (PubChem CID 136956954) has the molecular formula C9H11IN6O and a molecular weight of 346.13 g/mol. Its IUPAC name is 5-iodo-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-1H-pyrimidin-6-one
PubChem CID136956954
Molecular FormulaC9H11IN6O
Molecular Weight346.13 g/mol
Exact Mass346.00
IUPAC Name5-iodo-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-1H-pyrimidin-6-one
SMILESCn1cnc(CCNc2nc[nH]c(=O)c2I)n1
InChIInChI=1S/C9H11IN6O/c1-16-5-14-6(15-16)2-3-11-8-7(10)9(17)13-4-12-8/h4-5H,2-3H2,1H3,(H2,11,12,13,17)
InChIKeyWZQRRXRCBZBMBH-UHFFFAOYSA-N
XLogP0.16
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 ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-iodo-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(3,5-difluorophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one
CID 136956551
4-[2-(4-aminophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one
CID 136989314
4-(3-chloropentylamino)-5-iodo-1H-pyrimidin-6-one
CID 136972130
5-iodo-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one
CID 136975807
5-iodo-4-(3-methylsulfinylpropylamino)-1H-pyrimidin-6-one
CID 136957186
4-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,5-thiadiazol-3-amine
CID 80688542
4-(2,3-dimethylbutylamino)-5-iodo-1H-pyrimidin-6-one
CID 136956815
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-imidazol-2-amine
CID 106577175
5-iodo-4-[2-(2-methylprop-2-enoxy)ethylamino]-1H-pyrimidin-6-one
CID 136977489
4-[3-[benzyl(methyl)amino]propylamino]-5-iodo-1H-pyrimidin-6-one
CID 136973680
4-[[2-(dimethylamino)-2-methylpropyl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136956500
4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136730495

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-1H-pyrimidin-6-one (CID 136956954) is 5-iodo-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-1H-pyrimidin-6-one is Cn1cnc(CCNc2nc[nH]c(=O)c2I)n1.
What is the InChIKey of 5-iodo-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-1H-pyrimidin-6-one?
The InChIKey is WZQRRXRCBZBMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IN6O/c1-16-5-14-6(15-16)2-3-11-8-7(10)9(17)13-4-12-8/h4-5H,2-3H2,1H3,(H2,11,12,13,17).
What are the key properties of 5-iodo-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-1H-pyrimidin-6-one?
5-iodo-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-1H-pyrimidin-6-one has a molecular weight of 346.13 g/mol, XLogP of 0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136956954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).