methyl 4-[[2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate

C21H17F2N5O5S — CID 136507605

IUPACmethyl 4-[[2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(F)c(F)c3)c(=O)[nH]2)cc1
InChIInChI=1S/C21H17F2N5O5S/c1-33-20(32)10-2-5-12(6-3-10)25-15(29)9-34-21-27-17(24)16(19(31)28-21)26-18(30)11-4-7-13(22)14(23)8-11/h2-8H,9H2,1H3,(H,25,29)(H,26,30)(H3,24,27,28,31)
InChIKeyQLAJODMFFICJJC-UHFFFAOYSA-N
MW489.46 g/mol
LogP2.40
Rot. Bonds7

About methyl 4-[[2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate

methyl 4-[[2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 136507605) has the molecular formula C21H17F2N5O5S and a molecular weight of 489.46 g/mol. Its IUPAC name is methyl 4-[[2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID136507605
Molecular FormulaC21H17F2N5O5S
Molecular Weight489.46 g/mol
Exact Mass489.09
IUPAC Namemethyl 4-[[2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(F)c(F)c3)c(=O)[nH]2)cc1
InChIInChI=1S/C21H17F2N5O5S/c1-33-20(32)10-2-5-12(6-3-10)25-15(29)9-34-21-27-17(24)16(19(31)28-21)26-18(30)11-4-7-13(22)14(23)8-11/h2-8H,9H2,1H3,(H,25,29)(H,26,30)(H3,24,27,28,31)
InChIKeyQLAJODMFFICJJC-UHFFFAOYSA-N
XLogP2.40
TPSA156.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.46
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

N-[4-amino-2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
CID 135705897
N-[4-amino-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
CID 136507624
N-[4-amino-6-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
CID 136507601
N-[4-amino-6-oxo-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
CID 135705879
N-[4-amino-2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide
CID 135532250
methyl 4-[[2-[[4-amino-5-[(5-bromofuran-2-carbonyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 135900535
N-[4-amino-2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide
CID 135705843
ethyl (2R)-2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate
CID 135701086
N-[4-amino-6-oxo-2-(2-oxopropylsulfanyl)-1H-pyrimidin-5-yl]-4-fluorobenzamide
CID 135700650
N-[4-amino-2-(2-anilino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135714738
N-[4-amino-6-oxo-2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
CID 135958336
N-[4-amino-6-oxo-2-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
CID 135701072

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate (CID 136507605) is methyl 4-[[2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(F)c(F)c3)c(=O)[nH]2)cc1.
What is the InChIKey of methyl 4-[[2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is QLAJODMFFICJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O5S/c1-33-20(32)10-2-5-12(6-3-10)25-15(29)9-34-21-27-17(24)16(19(31)28-21)26-18(30)11-4-7-13(22)14(23)8-11/h2-8H,9H2,1H3,(H,25,29)(H,26,30)(H3,24,27,28,31).
What are the key properties of methyl 4-[[2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate?
methyl 4-[[2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 489.46 g/mol, XLogP of 2.40, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 136507605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).