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

C9H12ClN3O3S — CID 136974463

IUPAC5-chloro-4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2CCS(=O)(=O)C2)c1Cl
InChIInChI=1S/C9H12ClN3O3S/c10-7-8(12-5-13-9(7)14)11-3-6-1-2-17(15,16)4-6/h5-6H,1-4H2,(H2,11,12,13,14)
InChIKeyRBIYNKWTJXHEOG-UHFFFAOYSA-N
MW277.73 g/mol
LogP0.27
Rot. Bonds3

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

5-chloro-4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-one (PubChem CID 136974463) has the molecular formula C9H12ClN3O3S and a molecular weight of 277.73 g/mol. Its IUPAC name is 5-chloro-4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-one
PubChem CID136974463
Molecular FormulaC9H12ClN3O3S
Molecular Weight277.73 g/mol
Exact Mass277.03
IUPAC Name5-chloro-4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2CCS(=O)(=O)C2)c1Cl
InChIInChI=1S/C9H12ClN3O3S/c10-7-8(12-5-13-9(7)14)11-3-6-1-2-17(15,16)4-6/h5-6H,1-4H2,(H2,11,12,13,14)
InChIKeyRBIYNKWTJXHEOG-UHFFFAOYSA-N
XLogP0.27
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.73
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-4-(2-ethylsulfonylethylamino)-1H-pyrimidin-6-one
CID 136750485
5-chloro-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one
CID 136823715
5-bromo-4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-one
CID 136956271
4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-one
CID 136956272
5-chloro-4-[(1,1-dioxothiolan-3-yl)-methylamino]-1H-pyrimidin-6-one
CID 136970863
5-chloro-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one
CID 136971166
5-chloro-4-[(1,1-dioxothiolan-3-yl)amino]-1H-pyrimidin-6-one
CID 136973699
5-chloro-4-(2-methylsulfonylethylamino)-1H-pyrimidin-6-one
CID 136974228
5-chloro-4-(3-methylsulfonylpropylamino)-1H-pyrimidin-6-one
CID 136974445
5-amino-4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-one
CID 136974461
5-chloro-4-[(1,1-dioxothian-3-yl)amino]-1H-pyrimidin-6-one
CID 136975783
5-chloro-4-(1-methylsulfonylpropan-2-ylamino)-1H-pyrimidin-6-one
CID 136976003

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-one (CID 136974463) is 5-chloro-4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-one is O=c1[nH]cnc(NCC2CCS(=O)(=O)C2)c1Cl.
What is the InChIKey of 5-chloro-4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-one?
The InChIKey is RBIYNKWTJXHEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O3S/c10-7-8(12-5-13-9(7)14)11-3-6-1-2-17(15,16)4-6/h5-6H,1-4H2,(H2,11,12,13,14).
What are the key properties of 5-chloro-4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-one?
5-chloro-4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-one has a molecular weight of 277.73 g/mol, XLogP of 0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136974463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).