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

C19H14ClF2N5O3S — CID 135705897

IUPACN-[4-amino-2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
SMILESNc1nc(SCC(=O)Nc2ccc(Cl)cc2)[nH]c(=O)c1NC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C19H14ClF2N5O3S/c20-10-2-4-11(5-3-10)24-14(28)8-31-19-26-16(23)15(18(30)27-19)25-17(29)9-1-6-12(21)13(22)7-9/h1-7H,8H2,(H,24,28)(H,25,29)(H3,23,26,27,30)
InChIKeyDOBNGSARSCHRLY-UHFFFAOYSA-N
MW465.87 g/mol
LogP3.27
Rot. Bonds6

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

N-[4-amino-2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide (PubChem CID 135705897) has the molecular formula C19H14ClF2N5O3S and a molecular weight of 465.87 g/mol. Its IUPAC name is N-[4-amino-2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[4-amino-2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
PubChem CID135705897
Molecular FormulaC19H14ClF2N5O3S
Molecular Weight465.87 g/mol
Exact Mass465.05
IUPAC NameN-[4-amino-2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
SMILESNc1nc(SCC(=O)Nc2ccc(Cl)cc2)[nH]c(=O)c1NC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C19H14ClF2N5O3S/c20-10-2-4-11(5-3-10)24-14(28)8-31-19-26-16(23)15(18(30)27-19)25-17(29)9-1-6-12(21)13(22)7-9/h1-7H,8H2,(H,24,28)(H,25,29)(H3,23,26,27,30)
InChIKeyDOBNGSARSCHRLY-UHFFFAOYSA-N
XLogP3.27
TPSA129.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.87
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-amino-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
CID 136507624
methyl 4-[[2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 136507605
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-2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide
CID 135705843
N-[4-amino-2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide
CID 135532250
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-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
N-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-4-chlorobenzamide
CID 135700902
N-[4-amino-2-(2-morpholin-4-ylethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
CID 135701070
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 N-[4-amino-2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide?
The IUPAC name of N-[4-amino-2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide (CID 135705897) is N-[4-amino-2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[4-amino-2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide?
The canonical SMILES for N-[4-amino-2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide is Nc1nc(SCC(=O)Nc2ccc(Cl)cc2)[nH]c(=O)c1NC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-[4-amino-2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide?
The InChIKey is DOBNGSARSCHRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF2N5O3S/c20-10-2-4-11(5-3-10)24-14(28)8-31-19-26-16(23)15(18(30)27-19)25-17(29)9-1-6-12(21)13(22)7-9/h1-7H,8H2,(H,24,28)(H,25,29)(H3,23,26,27,30).
What are the key properties of N-[4-amino-2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide?
N-[4-amino-2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide has a molecular weight of 465.87 g/mol, XLogP of 3.27, 6 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-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide is sourced from PubChem (CID 135705897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).