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

C15H16N4O4S — CID 135714770

IUPACethyl 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(N)c(NC(=O)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C15H16N4O4S/c1-2-23-10(20)8-24-15-18-12(16)11(14(22)19-15)17-13(21)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,17,21)(H3,16,18,19,22)
InChIKeyKYIVXZIPBJHRQG-UHFFFAOYSA-N
MW348.38 g/mol
LogP1.26
Rot. Bonds6

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

ethyl 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate (PubChem CID 135714770) has the molecular formula C15H16N4O4S and a molecular weight of 348.38 g/mol. Its IUPAC name is ethyl 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
PubChem CID135714770
Molecular FormulaC15H16N4O4S
Molecular Weight348.38 g/mol
Exact Mass348.09
IUPAC Nameethyl 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(N)c(NC(=O)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C15H16N4O4S/c1-2-23-10(20)8-24-15-18-12(16)11(14(22)19-15)17-13(21)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,17,21)(H3,16,18,19,22)
InChIKeyKYIVXZIPBJHRQG-UHFFFAOYSA-N
XLogP1.26
TPSA127.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135714780
2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135714784
ethyl 4-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-oxobutanoate
CID 135700649
N-[4-amino-2-(2-anilino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135714738
N-[4-amino-2-(2-methoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135714732
methyl 2-[[4-amino-5-[(4-methoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate
CID 135700789
N-[4-amino-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135714745
N-[4-amino-2-(3-methylbutylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135714725
N-(4-amino-6-oxo-2-phenacylsulfanyl-1H-pyrimidin-5-yl)-4-(trifluoromethyl)benzamide
CID 135705908
N-[4-amino-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135705711
N-[4-amino-2-[2-(diethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-fluorobenzamide
CID 135714830
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 ethyl 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate (CID 135714770) is ethyl 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate is CCOC(=O)CSc1nc(N)c(NC(=O)c2ccccc2)c(=O)[nH]1.
What is the InChIKey of ethyl 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
The InChIKey is KYIVXZIPBJHRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4S/c1-2-23-10(20)8-24-15-18-12(16)11(14(22)19-15)17-13(21)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,17,21)(H3,16,18,19,22).
What are the key properties of ethyl 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
ethyl 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate has a molecular weight of 348.38 g/mol, XLogP of 1.26, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 135714770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).