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

C21H20ClN5O5S — CID 135532250

IUPACN-[4-amino-2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccc(Cl)cc3)[nH]c2=O)cc1OC
InChIInChI=1S/C21H20ClN5O5S/c1-31-14-8-3-11(9-15(14)32-2)19(29)25-17-18(23)26-21(27-20(17)30)33-10-16(28)24-13-6-4-12(22)5-7-13/h3-9H,10H2,1-2H3,(H,24,28)(H,25,29)(H3,23,26,27,30)
InChIKeyVXFTTXFBHGJBPV-UHFFFAOYSA-N
MW489.94 g/mol
LogP3.01
Rot. Bonds8

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

N-[4-amino-2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide (PubChem CID 135532250) has the molecular formula C21H20ClN5O5S and a molecular weight of 489.94 g/mol. Its IUPAC name is N-[4-amino-2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[4-amino-2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide
PubChem CID135532250
Molecular FormulaC21H20ClN5O5S
Molecular Weight489.94 g/mol
Exact Mass489.09
IUPAC NameN-[4-amino-2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccc(Cl)cc3)[nH]c2=O)cc1OC
InChIInChI=1S/C21H20ClN5O5S/c1-31-14-8-3-11(9-15(14)32-2)19(29)25-17-18(23)26-21(27-20(17)30)33-10-16(28)24-13-6-4-12(22)5-7-13/h3-9H,10H2,1-2H3,(H,24,28)(H,25,29)(H3,23,26,27,30)
InChIKeyVXFTTXFBHGJBPV-UHFFFAOYSA-N
XLogP3.01
TPSA148.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.94
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[4-amino-2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide 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-6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide
CID 136507560
N-[4-amino-2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide
CID 135705843
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-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-2-(2-anilino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135714738
N-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-4-chlorobenzamide
CID 135700902
methyl 2-[[4-amino-5-[(4-methoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate
CID 135700789
N-[4-amino-6-oxo-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
CID 135705879
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-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide
CID 135705826

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-dimethoxybenzamide?
The IUPAC name of N-[4-amino-2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide (CID 135532250) is N-[4-amino-2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[4-amino-2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[4-amino-2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccc(Cl)cc3)[nH]c2=O)cc1OC.
What is the InChIKey of N-[4-amino-2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide?
The InChIKey is VXFTTXFBHGJBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O5S/c1-31-14-8-3-11(9-15(14)32-2)19(29)25-17-18(23)26-21(27-20(17)30)33-10-16(28)24-13-6-4-12(22)5-7-13/h3-9H,10H2,1-2H3,(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-dimethoxybenzamide?
N-[4-amino-2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide has a molecular weight of 489.94 g/mol, XLogP of 3.01, 8 rotatable bonds, 4 hydrogen bond donors, and 8 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-dimethoxybenzamide is sourced from PubChem (CID 135532250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).