N-(4-amino-6-oxo-2-phenacylsulfanyl-1H-pyrimidin-5-yl)-4-methoxybenzamide

C20H18N4O4S — CID 135700807

IUPACN-(4-amino-6-oxo-2-phenacylsulfanyl-1H-pyrimidin-5-yl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2c(N)nc(SCC(=O)c3ccccc3)[nH]c2=O)cc1
InChIInChI=1S/C20H18N4O4S/c1-28-14-9-7-13(8-10-14)18(26)22-16-17(21)23-20(24-19(16)27)29-11-15(25)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,22,26)(H3,21,23,24,27)
InChIKeyXTBPFVXBNMZLAI-UHFFFAOYSA-N
MW410.46 g/mol
LogP2.59
Rot. Bonds7

About N-(4-amino-6-oxo-2-phenacylsulfanyl-1H-pyrimidin-5-yl)-4-methoxybenzamide

N-(4-amino-6-oxo-2-phenacylsulfanyl-1H-pyrimidin-5-yl)-4-methoxybenzamide (PubChem CID 135700807) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is N-(4-amino-6-oxo-2-phenacylsulfanyl-1H-pyrimidin-5-yl)-4-methoxybenzamide.

Molecular Properties

Compound NameN-(4-amino-6-oxo-2-phenacylsulfanyl-1H-pyrimidin-5-yl)-4-methoxybenzamide
PubChem CID135700807
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC NameN-(4-amino-6-oxo-2-phenacylsulfanyl-1H-pyrimidin-5-yl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2c(N)nc(SCC(=O)c3ccccc3)[nH]c2=O)cc1
InChIInChI=1S/C20H18N4O4S/c1-28-14-9-7-13(8-10-14)18(26)22-16-17(21)23-20(24-19(16)27)29-11-15(25)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,22,26)(H3,21,23,24,27)
InChIKeyXTBPFVXBNMZLAI-UHFFFAOYSA-N
XLogP2.59
TPSA127.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-(cyclohexylmethyl)-5-isopropyl-2-[2-(4-methoxyphenyl)-2-oxo-ethyl]sulfanyl-1H-pyrimidin-6-one
CID 135955871
N-(4,5-dihydro-1,3-thiazol-2-yl)-4-methoxybenzamide
CID 821601
4-(cyclohexylmethyl)-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxo-ethyl]sulfanyl-1H-pyrimidin-6-one
CID 135955977
4-benzyl-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxo-ethyl]sulfanyl-1H-pyrimidin-6-one
CID 135923999
4-benzyl-5-isopropyl-2-[2-(4-methoxyphenyl)-2-oxo-ethyl]sulfanyl-1H-pyrimidin-6-one
CID 135924040
4-methoxy-N-(2-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide
CID 5135907
N-(4-amino-2-((2-(2-ethylpiperidin-1-yl)-2-oxoethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-3,4-dimethoxybenzamide
CID 135449173
N-(4-amino-6-oxo-1,6-dihydro-5-pyrimidinyl)-4-methoxybenzamide
CID 135468800
N-(4-amino-2-((2-methoxyethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-4-methoxybenzamide
CID 135541108
2-((4-Amino-5-(4-ethoxybenzamido)-6-oxo-1,6-dihydropyrimidin-2-yl)thio)hexanoic acid
CID 135541129
2-[[4-amino-5-[(4-methoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoic acid
CID 135541131
N-(4-amino-2-((2-((4-methoxyphenyl)amino)-2-oxoethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-2-fluorobenzamide
CID 135705769

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-6-oxo-2-phenacylsulfanyl-1H-pyrimidin-5-yl)-4-methoxybenzamide?
The IUPAC name of N-(4-amino-6-oxo-2-phenacylsulfanyl-1H-pyrimidin-5-yl)-4-methoxybenzamide (CID 135700807) is N-(4-amino-6-oxo-2-phenacylsulfanyl-1H-pyrimidin-5-yl)-4-methoxybenzamide.
What is the SMILES notation for N-(4-amino-6-oxo-2-phenacylsulfanyl-1H-pyrimidin-5-yl)-4-methoxybenzamide?
The canonical SMILES for N-(4-amino-6-oxo-2-phenacylsulfanyl-1H-pyrimidin-5-yl)-4-methoxybenzamide is COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)c3ccccc3)[nH]c2=O)cc1.
What is the InChIKey of N-(4-amino-6-oxo-2-phenacylsulfanyl-1H-pyrimidin-5-yl)-4-methoxybenzamide?
The InChIKey is XTBPFVXBNMZLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S/c1-28-14-9-7-13(8-10-14)18(26)22-16-17(21)23-20(24-19(16)27)29-11-15(25)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,22,26)(H3,21,23,24,27).
What are the key properties of N-(4-amino-6-oxo-2-phenacylsulfanyl-1H-pyrimidin-5-yl)-4-methoxybenzamide?
N-(4-amino-6-oxo-2-phenacylsulfanyl-1H-pyrimidin-5-yl)-4-methoxybenzamide has a molecular weight of 410.46 g/mol, XLogP of 2.59, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-6-oxo-2-phenacylsulfanyl-1H-pyrimidin-5-yl)-4-methoxybenzamide is sourced from PubChem (CID 135700807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).