2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate

C13H11N4O4S- — CID 135714784

IUPAC2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
SMILESNc1nc(SCC(=O)[O-])[nH]c(=O)c1NC(=O)c1ccccc1
InChIInChI=1S/C13H12N4O4S/c14-10-9(15-11(20)7-4-2-1-3-5-7)12(21)17-13(16-10)22-6-8(18)19/h1-5H,6H2,(H,15,20)(H,18,19)(H3,14,16,17,21)/p-1
InChIKeyCMUZSPZFFOWFPS-UHFFFAOYSA-M
MW319.32 g/mol
LogP-0.55
Rot. Bonds5

About 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate

2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate (PubChem CID 135714784) has the molecular formula C13H11N4O4S- and a molecular weight of 319.32 g/mol. Its IUPAC name is 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Name2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
PubChem CID135714784
Molecular FormulaC13H11N4O4S-
Molecular Weight319.32 g/mol
Exact Mass319.05
IUPAC Name2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
SMILESNc1nc(SCC(=O)[O-])[nH]c(=O)c1NC(=O)c1ccccc1
InChIInChI=1S/C13H12N4O4S/c14-10-9(15-11(20)7-4-2-1-3-5-7)12(21)17-13(16-10)22-6-8(18)19/h1-5H,6H2,(H,15,20)(H,18,19)(H3,14,16,17,21)/p-1
InChIKeyCMUZSPZFFOWFPS-UHFFFAOYSA-M
XLogP-0.55
TPSA141.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-amino-2-(2-anilino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135714738
N-[4-amino-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135714745
ethyl 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135714770
2-[[4-amino-5-[(2-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate
CID 135700710
benzyl 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135714780
N-(4-amino-6-oxo-2-phenacylsulfanyl-1H-pyrimidin-5-yl)-4-(trifluoromethyl)benzamide
CID 135705908
N-[4-amino-2-(2-methoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135714732
N-[4-amino-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135705711
N-[4-amino-2-(3-methylbutylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135714725
N-[4-amino-2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135714765
N-[4-amino-6-oxo-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1H-pyrimidin-5-yl]benzamide
CID 135714753
N-[4-amino-6-oxo-2-(2-oxopropylsulfanyl)-1H-pyrimidin-5-yl]-4-fluorobenzamide
CID 135700650

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
The IUPAC name of 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate (CID 135714784) is 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate.
What is the SMILES notation for 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
The canonical SMILES for 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate is Nc1nc(SCC(=O)[O-])[nH]c(=O)c1NC(=O)c1ccccc1.
What is the InChIKey of 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
The InChIKey is CMUZSPZFFOWFPS-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12N4O4S/c14-10-9(15-11(20)7-4-2-1-3-5-7)12(21)17-13(16-10)22-6-8(18)19/h1-5H,6H2,(H,15,20)(H,18,19)(H3,14,16,17,21)/p-1.
What are the key properties of 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate has a molecular weight of 319.32 g/mol, XLogP of -0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 135714784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).