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

C9H12IN3O3S — CID 136970865

IUPAC4-[(1,1-dioxothiolan-3-yl)-methylamino]-5-iodo-1H-pyrimidin-6-one
SMILESCN(c1nc[nH]c(=O)c1I)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H12IN3O3S/c1-13(6-2-3-17(15,16)4-6)8-7(10)9(14)12-5-11-8/h5-6H,2-4H2,1H3,(H,11,12,14)
InChIKeyYFEIENFBAVEMHZ-UHFFFAOYSA-N
MW369.18 g/mol
LogP-0.00
Rot. Bonds2

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

4-[(1,1-dioxothiolan-3-yl)-methylamino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136970865) has the molecular formula C9H12IN3O3S and a molecular weight of 369.18 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)-methylamino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)-methylamino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136970865
Molecular FormulaC9H12IN3O3S
Molecular Weight369.18 g/mol
Exact Mass368.96
IUPAC Name4-[(1,1-dioxothiolan-3-yl)-methylamino]-5-iodo-1H-pyrimidin-6-one
SMILESCN(c1nc[nH]c(=O)c1I)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H12IN3O3S/c1-13(6-2-3-17(15,16)4-6)8-7(10)9(14)12-5-11-8/h5-6H,2-4H2,1H3,(H,11,12,14)
InChIKeyYFEIENFBAVEMHZ-UHFFFAOYSA-N
XLogP-0.00
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.18
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4-[(1,1-dioxothiolan-3-yl)-methylamino]-1H-pyrimidin-6-one
CID 136970864
5-chloro-4-[(1,1-dioxothiolan-3-yl)-methylamino]-1H-pyrimidin-6-one
CID 136970863
5-iodo-4-[methyl-(1-methylpiperidin-4-yl)amino]-1H-pyrimidin-6-one
CID 136970668
4-[cyclohexylmethyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136957719
2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyridine-2,3-diamine
CID 43648521
4-N-(1,1-dioxothiolan-3-yl)-4-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine
CID 80789505
4-(aminomethyl)-3-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyridin-2-amine
CID 107055209
5-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine
CID 63874579
4-[(3-aminocyclobutyl)methyl-methylamino]-5-iodo-1H-pyrimidin-6-one
CID 137008593
4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,7-dimethyl-7,8-dihydro-5H-pteridin-6-one
CID 91961798
5-chloro-4-[cycloheptyl(methyl)amino]-1H-pyrimidin-6-one
CID 136970851
4-N-(1,1-dioxothiolan-3-yl)-5-fluoro-2-N,4-N-dimethylpyrimidine-2,4-diamine
CID 80789411

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-3-yl)-methylamino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)-methylamino]-5-iodo-1H-pyrimidin-6-one (CID 136970865) is 4-[(1,1-dioxothiolan-3-yl)-methylamino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)-methylamino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)-methylamino]-5-iodo-1H-pyrimidin-6-one is CN(c1nc[nH]c(=O)c1I)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)-methylamino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is YFEIENFBAVEMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12IN3O3S/c1-13(6-2-3-17(15,16)4-6)8-7(10)9(14)12-5-11-8/h5-6H,2-4H2,1H3,(H,11,12,14).
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)-methylamino]-5-iodo-1H-pyrimidin-6-one?
4-[(1,1-dioxothiolan-3-yl)-methylamino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 369.18 g/mol, XLogP of -0.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothiolan-3-yl)-methylamino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136970865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).