5-chloro-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one

C9H12ClN3O3S — CID 136971166

IUPAC5-chloro-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one
SMILESCC1(Nc2nc[nH]c(=O)c2Cl)CCS(=O)(=O)C1
InChIInChI=1S/C9H12ClN3O3S/c1-9(2-3-17(15,16)4-9)13-7-6(10)8(14)12-5-11-7/h5H,2-4H2,1H3,(H2,11,12,13,14)
InChIKeyBPPDZAOMOIOFOS-UHFFFAOYSA-N
MW277.73 g/mol
LogP0.41
Rot. Bonds2

About 5-chloro-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one

5-chloro-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one (PubChem CID 136971166) has the molecular formula C9H12ClN3O3S and a molecular weight of 277.73 g/mol. Its IUPAC name is 5-chloro-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one
PubChem CID136971166
Molecular FormulaC9H12ClN3O3S
Molecular Weight277.73 g/mol
Exact Mass277.03
IUPAC Name5-chloro-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one
SMILESCC1(Nc2nc[nH]c(=O)c2Cl)CCS(=O)(=O)C1
InChIInChI=1S/C9H12ClN3O3S/c1-9(2-3-17(15,16)4-9)13-7-6(10)8(14)12-5-11-7/h5H,2-4H2,1H3,(H2,11,12,13,14)
InChIKeyBPPDZAOMOIOFOS-UHFFFAOYSA-N
XLogP0.41
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.73
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-5-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidin-4-amine
CID 79073567
5-chloro-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one
CID 136730479
5-chloro-4-(2,2-dimethylhydrazinyl)-1H-pyrimidin-6-one
CID 136976649
2-tert-butyl-6-chloro-5-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidin-4-amine
CID 80972311
5-chloro-4-[(3-chloro-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one
CID 137001404
6-N-methyl-4-N-(3-methyl-1,1-dioxothiolan-3-yl)-5-propylpyrimidine-4,6-diamine
CID 80813241
5-chloro-4-(cyclobutylamino)-1H-pyrimidin-6-one
CID 136975373
6-hydrazinyl-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrimidin-4-amine
CID 80902625
2-N-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,4-oxadiazole-2,5-diamine
CID 103436851
5-chloro-4-(cyclooctylamino)-1H-pyrimidin-6-one
CID 136973650
5-chloro-4-(2-chloropropylamino)-1H-pyrimidin-6-one
CID 136971856
6-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-nitropyridin-2-amine
CID 114070830

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one (CID 136971166) is 5-chloro-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one is CC1(Nc2nc[nH]c(=O)c2Cl)CCS(=O)(=O)C1.
What is the InChIKey of 5-chloro-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is BPPDZAOMOIOFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O3S/c1-9(2-3-17(15,16)4-9)13-7-6(10)8(14)12-5-11-7/h5H,2-4H2,1H3,(H2,11,12,13,14).
What are the key properties of 5-chloro-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one?
5-chloro-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 277.73 g/mol, XLogP of 0.41, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136971166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).