2-[(1,1-dioxothiolan-3-yl)-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]acetic acid

C11H15N3O5S — CID 136958497

IUPAC2-[(1,1-dioxothiolan-3-yl)-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]acetic acid
SMILESCc1nc(N(CC(=O)O)C2CCS(=O)(=O)C2)cc(=O)[nH]1
InChIInChI=1S/C11H15N3O5S/c1-7-12-9(4-10(15)13-7)14(5-11(16)17)8-2-3-20(18,19)6-8/h4,8H,2-3,5-6H2,1H3,(H,16,17)(H,12,13,15)
InChIKeyAJHZSQPYFBBOGZ-UHFFFAOYSA-N
MW301.32 g/mol
LogP-0.84
Rot. Bonds4

About 2-[(1,1-dioxothiolan-3-yl)-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]acetic acid

2-[(1,1-dioxothiolan-3-yl)-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]acetic acid (PubChem CID 136958497) has the molecular formula C11H15N3O5S and a molecular weight of 301.32 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]acetic acid
PubChem CID136958497
Molecular FormulaC11H15N3O5S
Molecular Weight301.32 g/mol
Exact Mass301.07
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]acetic acid
SMILESCc1nc(N(CC(=O)O)C2CCS(=O)(=O)C2)cc(=O)[nH]1
InChIInChI=1S/C11H15N3O5S/c1-7-12-9(4-10(15)13-7)14(5-11(16)17)8-2-3-20(18,19)6-8/h4,8H,2-3,5-6H2,1H3,(H,16,17)(H,12,13,15)
InChIKeyAJHZSQPYFBBOGZ-UHFFFAOYSA-N
XLogP-0.84
TPSA120.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(1,1-dioxothiolan-3-yl)-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]acetic acid with MolForge

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Related Compounds

2-[(2,6-dimethylpyrimidin-4-yl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60922427
2-[cyclopropylmethyl-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]acetic acid
CID 136958479
2-[(6-carbamoyl-2-pyridinyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 64587954
2-(4-chloro-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid
CID 60834017
2-[(1,1-dioxothiolan-3-yl)-(6-methoxy-5-methylpyrimidin-4-yl)amino]acetic acid
CID 66332129
2-[(1,1-dioxothiolan-3-yl)-(6-nitro-3-pyridinyl)amino]acetic acid
CID 60829518
2-(5-chloro-2-cyano-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid
CID 63082931
2-[(3-cyanopyrazin-2-yl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 62673900
4-[bis(cyclopropylmethyl)amino]-2-methyl-1H-pyrimidin-6-one
CID 136957917
2-[(3-chloro-4-cyano-2-pyridinyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 107056304
2-[(1,1-dioxothiolan-3-yl)-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetic acid
CID 114449314
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-methyl-6-N-propylpyrimidine-4,6-diamine
CID 112867221

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]acetic acid (CID 136958497) is 2-[(1,1-dioxothiolan-3-yl)-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]acetic acid is Cc1nc(N(CC(=O)O)C2CCS(=O)(=O)C2)cc(=O)[nH]1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]acetic acid?
The InChIKey is AJHZSQPYFBBOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5S/c1-7-12-9(4-10(15)13-7)14(5-11(16)17)8-2-3-20(18,19)6-8/h4,8H,2-3,5-6H2,1H3,(H,16,17)(H,12,13,15).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]acetic acid has a molecular weight of 301.32 g/mol, XLogP of -0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]acetic acid is sourced from PubChem (CID 136958497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).