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

C19H14Cl3N5O3S — CID 135705843

IUPACN-[4-amino-2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide
SMILESNc1nc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H14Cl3N5O3S/c20-10-3-1-9(2-4-10)17(29)25-15-16(23)26-19(27-18(15)30)31-8-14(28)24-11-5-6-12(21)13(22)7-11/h1-7H,8H2,(H,24,28)(H,25,29)(H3,23,26,27,30)
InChIKeySZFPAYBYEMIQCI-UHFFFAOYSA-N
MW498.78 g/mol
LogP4.30
Rot. Bonds6

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

N-[4-amino-2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide (PubChem CID 135705843) has the molecular formula C19H14Cl3N5O3S and a molecular weight of 498.78 g/mol. Its IUPAC name is N-[4-amino-2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[4-amino-2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide
PubChem CID135705843
Molecular FormulaC19H14Cl3N5O3S
Molecular Weight498.78 g/mol
Exact Mass496.99
IUPAC NameN-[4-amino-2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide
SMILESNc1nc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H14Cl3N5O3S/c20-10-3-1-9(2-4-10)17(29)25-15-16(23)26-19(27-18(15)30)31-8-14(28)24-11-5-6-12(21)13(22)7-11/h1-7H,8H2,(H,24,28)(H,25,29)(H3,23,26,27,30)
InChIKeySZFPAYBYEMIQCI-UHFFFAOYSA-N
XLogP4.30
TPSA129.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.78
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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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-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide
CID 135532250
N-[4-amino-2-(2-anilino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135714738
N-[4-amino-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
CID 136507624
N-[4-amino-2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide
CID 135705826
N-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-4-chlorobenzamide
CID 135700902
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-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl)-4-chlorobenzamide
CID 135700912
N-[4-amino-6-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-fluorobenzamide
CID 135705741
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-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide
CID 135700937
N-[4-amino-6-oxo-2-[(1S)-1-phenylethyl]sulfanyl-1H-pyrimidin-5-yl]-4-chlorobenzamide
CID 135700932

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide?
The IUPAC name of N-[4-amino-2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide (CID 135705843) is N-[4-amino-2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide.
What is the SMILES notation for N-[4-amino-2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide?
The canonical SMILES for N-[4-amino-2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide is Nc1nc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[4-amino-2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide?
The InChIKey is SZFPAYBYEMIQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl3N5O3S/c20-10-3-1-9(2-4-10)17(29)25-15-16(23)26-19(27-18(15)30)31-8-14(28)24-11-5-6-12(21)13(22)7-11/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-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide?
N-[4-amino-2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide has a molecular weight of 498.78 g/mol, XLogP of 4.30, 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-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide is sourced from PubChem (CID 135705843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).