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

C20H18N4O4S — CID 135714780

IUPACbenzyl 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
SMILESNc1nc(SCC(=O)OCc2ccccc2)[nH]c(=O)c1NC(=O)c1ccccc1
InChIInChI=1S/C20H18N4O4S/c21-17-16(22-18(26)14-9-5-2-6-10-14)19(27)24-20(23-17)29-12-15(25)28-11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,22,26)(H3,21,23,24,27)
InChIKeyZTGSSQXLNXNBEL-UHFFFAOYSA-N
MW410.46 g/mol
LogP2.44
Rot. Bonds7

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

benzyl 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate (PubChem CID 135714780) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is benzyl 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
PubChem CID135714780
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC Namebenzyl 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
SMILESNc1nc(SCC(=O)OCc2ccccc2)[nH]c(=O)c1NC(=O)c1ccccc1
InChIInChI=1S/C20H18N4O4S/c21-17-16(22-18(26)14-9-5-2-6-10-14)19(27)24-20(23-17)29-12-15(25)28-11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,22,26)(H3,21,23,24,27)
InChIKeyZTGSSQXLNXNBEL-UHFFFAOYSA-N
XLogP2.44
TPSA127.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135714770
N-[4-amino-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135714745
2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135714784
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
N-[4-amino-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135705711
methyl 2-[[4-amino-5-[(4-methoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate
CID 135700789
N-(4-amino-6-oxo-2-phenacylsulfanyl-1H-pyrimidin-5-yl)-4-(trifluoromethyl)benzamide
CID 135705908
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-oxopropylsulfanyl)-1H-pyrimidin-5-yl]-4-fluorobenzamide
CID 135700650
N-[4-amino-2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-bromobenzamide
CID 135700742

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
The IUPAC name of benzyl 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate (CID 135714780) is benzyl 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate.
What is the SMILES notation for benzyl 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
The canonical SMILES for benzyl 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate is Nc1nc(SCC(=O)OCc2ccccc2)[nH]c(=O)c1NC(=O)c1ccccc1.
What is the InChIKey of benzyl 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
The InChIKey is ZTGSSQXLNXNBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S/c21-17-16(22-18(26)14-9-5-2-6-10-14)19(27)24-20(23-17)29-12-15(25)28-11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,22,26)(H3,21,23,24,27).
What are the key properties of benzyl 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
benzyl 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate has a molecular weight of 410.46 g/mol, XLogP of 2.44, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 135714780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).