1-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-5-nitropyrimidin-2-one

C11H17N3O3S — CID 104697409

IUPAC1-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-5-nitropyrimidin-2-one
SMILESCC(C)(C)C(CS)Cn1cc([N+](=O)[O-])cnc1=O
InChIInChI=1S/C11H17N3O3S/c1-11(2,3)8(7-18)5-13-6-9(14(16)17)4-12-10(13)15/h4,6,8,18H,5,7H2,1-3H3
InChIKeyYCIIVGLRLXPBFO-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.74
Rot. Bonds4

About 1-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-5-nitropyrimidin-2-one

1-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-5-nitropyrimidin-2-one (PubChem CID 104697409) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 1-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-5-nitropyrimidin-2-one.

Molecular Properties

Compound Name1-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-5-nitropyrimidin-2-one
PubChem CID104697409
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name1-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-5-nitropyrimidin-2-one
SMILESCC(C)(C)C(CS)Cn1cc([N+](=O)[O-])cnc1=O
InChIInChI=1S/C11H17N3O3S/c1-11(2,3)8(7-18)5-13-6-9(14(16)17)4-12-10(13)15/h4,6,8,18H,5,7H2,1-3H3
InChIKeyYCIIVGLRLXPBFO-UHFFFAOYSA-N
XLogP1.74
TPSA78.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-methylbutan-2-ylamino)ethyl]-5-nitropyrimidin-2-one
CID 104697353
1-[2-(methylamino)ethyl]-5-nitropyrimidin-2-one
CID 83831471
1-(3-methyl-2-oxopentyl)-5-nitropyrimidin-2-one
CID 104697236
5-nitro-1-[3-(propan-2-ylamino)propyl]pyrimidin-2-one
CID 113442584
1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-nitropyrimidin-2-one
CID 103073017
5-nitro-1-[[4-(sulfanylmethyl)oxan-4-yl]methyl]pyrimidin-2-one
CID 104697415
1-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-3-nitropyridin-4-one
CID 82994412
1-[4-(2-methylpropylamino)butyl]-5-nitropyrimidin-2-one
CID 104697363
1-[2-(2-methoxyethylamino)ethyl]-5-nitropyrimidin-2-one
CID 104697360
1-[3-(cyclopropylamino)propyl]-5-nitropyrimidin-2-one
CID 104697257
1-[2-(dicyclopropylmethylamino)ethyl]-5-nitropyrimidin-2-one
CID 104697357
4-[(5-nitro-2-oxopyrimidin-1-yl)methyl]benzoic acid
CID 104697095

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-5-nitropyrimidin-2-one?
The IUPAC name of 1-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-5-nitropyrimidin-2-one (CID 104697409) is 1-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-5-nitropyrimidin-2-one.
What is the SMILES notation for 1-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-5-nitropyrimidin-2-one?
The canonical SMILES for 1-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-5-nitropyrimidin-2-one is CC(C)(C)C(CS)Cn1cc([N+](=O)[O-])cnc1=O.
What is the InChIKey of 1-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-5-nitropyrimidin-2-one?
The InChIKey is YCIIVGLRLXPBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-11(2,3)8(7-18)5-13-6-9(14(16)17)4-12-10(13)15/h4,6,8,18H,5,7H2,1-3H3.
What are the key properties of 1-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-5-nitropyrimidin-2-one?
1-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-5-nitropyrimidin-2-one has a molecular weight of 271.34 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-5-nitropyrimidin-2-one is sourced from PubChem (CID 104697409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).