N-[4-amino-2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide

C21H19F2N5O3S — CID 135705880

IUPACN-[4-amino-2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
SMILESCCc1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(F)c(F)c3)c(=O)[nH]2)cc1
InChIInChI=1S/C21H19F2N5O3S/c1-2-11-3-6-13(7-4-11)25-16(29)10-32-21-27-18(24)17(20(31)28-21)26-19(30)12-5-8-14(22)15(23)9-12/h3-9H,2,10H2,1H3,(H,25,29)(H,26,30)(H3,24,27,28,31)
InChIKeyRPEKTCNECTULGM-UHFFFAOYSA-N
MW459.48 g/mol
LogP3.18
Rot. Bonds7

About N-[4-amino-2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide

N-[4-amino-2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide (PubChem CID 135705880) has the molecular formula C21H19F2N5O3S and a molecular weight of 459.48 g/mol. Its IUPAC name is N-[4-amino-2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[4-amino-2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
PubChem CID135705880
Molecular FormulaC21H19F2N5O3S
Molecular Weight459.48 g/mol
Exact Mass459.12
IUPAC NameN-[4-amino-2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
SMILESCCc1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(F)c(F)c3)c(=O)[nH]2)cc1
InChIInChI=1S/C21H19F2N5O3S/c1-2-11-3-6-13(7-4-11)25-16(29)10-32-21-27-18(24)17(20(31)28-21)26-19(30)12-5-8-14(22)15(23)9-12/h3-9H,2,10H2,1H3,(H,25,29)(H,26,30)(H3,24,27,28,31)
InChIKeyRPEKTCNECTULGM-UHFFFAOYSA-N
XLogP3.18
TPSA129.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[4-amino-2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide with MolForge

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Related Compounds

2-[(5-benzyl-4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 135419136
2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-phenylacetamide
CID 1379557
N-(2-aminophenyl)-4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzamide
CID 135869606
Acetamide, 2-((3,4-dihydro-3-(2-methylphenyl)-4-oxo-2-quinazolinyl)thio)-
CID 921905
2-(5-Acetyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-ylthio)-N-phenylacetamide (4a)
CID 122198604
2-[(3-ethyl-4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 981687
2-[(3-allyl-4-oxo-3,4-dihydro-2-quinazolinyl)thio]-N-(2-fluorophenyl)acetamide
CID 1076183
2-(3-Allyl-4-oxo-3,4-dihydro-quinazolin-2-ylsulfanyl)-N-(4-fluoro-phenyl)-acetamide
CID 1076185
7-methyl-N~3~-(4-methylphenyl)-5-oxo-N~2~-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-2,3-dicarboxamide
CID 1426222
N~3~-(4-ethylphenyl)-7-methyl-5-oxo-N~2~-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-2,3-dicarboxamide
CID 1426224
N-(4-acetylphenyl)-2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide
CID 2228977
N-[2-[2-[(2,5-difluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide
CID 3309479

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide?
The IUPAC name of N-[4-amino-2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide (CID 135705880) is N-[4-amino-2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[4-amino-2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide?
The canonical SMILES for N-[4-amino-2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide is CCc1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(F)c(F)c3)c(=O)[nH]2)cc1.
What is the InChIKey of N-[4-amino-2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide?
The InChIKey is RPEKTCNECTULGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O3S/c1-2-11-3-6-13(7-4-11)25-16(29)10-32-21-27-18(24)17(20(31)28-21)26-19(30)12-5-8-14(22)15(23)9-12/h3-9H,2,10H2,1H3,(H,25,29)(H,26,30)(H3,24,27,28,31).
What are the key properties of N-[4-amino-2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide?
N-[4-amino-2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide has a molecular weight of 459.48 g/mol, XLogP of 3.18, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide is sourced from PubChem (CID 135705880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).