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

C21H27N5O5S — CID 135449143

IUPACN-[4-amino-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2c(N)nc(SCC(=O)N3CCC(C)CC3)[nH]c2=O)cc1OC
InChIInChI=1S/C21H27N5O5S/c1-12-6-8-26(9-7-12)16(27)11-32-21-24-18(22)17(20(29)25-21)23-19(28)13-4-5-14(30-2)15(10-13)31-3/h4-5,10,12H,6-9,11H2,1-3H3,(H,23,28)(H3,22,24,25,29)
InChIKeyATJJSDNJIINYLM-UHFFFAOYSA-N
MW461.54 g/mol
LogP1.97
Rot. Bonds7

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

N-[4-amino-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide (PubChem CID 135449143) has the molecular formula C21H27N5O5S and a molecular weight of 461.54 g/mol. Its IUPAC name is N-[4-amino-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[4-amino-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide
PubChem CID135449143
Molecular FormulaC21H27N5O5S
Molecular Weight461.54 g/mol
Exact Mass461.17
IUPAC NameN-[4-amino-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2c(N)nc(SCC(=O)N3CCC(C)CC3)[nH]c2=O)cc1OC
InChIInChI=1S/C21H27N5O5S/c1-12-6-8-26(9-7-12)16(27)11-32-21-24-18(22)17(20(29)25-21)23-19(28)13-4-5-14(30-2)15(10-13)31-3/h4-5,10,12H,6-9,11H2,1-3H3,(H,23,28)(H3,22,24,25,29)
InChIKeyATJJSDNJIINYLM-UHFFFAOYSA-N
XLogP1.97
TPSA139.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 23644770
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CID 2105606
3,4-dimethoxy-N-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]benzamide
CID 5171909
3,4-dimethoxy-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzamide
CID 2110515
(3,4-diethoxyphenyl)(2-(methylthio)-4,5-dihydro-1H-imidazol-1-yl)methanone
CID 3235834
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 24979934
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-2-((2-oxo-2-(((tetrahydrofuran-2-yl)methyl)amino)ethyl)thio)-1,6-dihydropyrimidin-5-yl)-3,4-dimethoxybenzamide
CID 135527359
N-(4-amino-2-((2-methoxyethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-4-methoxybenzamide
CID 135541108
(3,4-dimethoxyphenyl)(2-(methylthio)-4,5-dihydro-1H-imidazol-1-yl)methanone
CID 3241983
3,4-Dimethoxy-N-[2-(4-methoxy-phenyl)-1-(4-methyl-piperazine-1-carbonyl)-vinyl]-benzamide
CID 5337350
7-{[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl}-2-(2-methylphenyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 16030615

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[4-amino-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide (CID 135449143) is N-[4-amino-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[4-amino-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[4-amino-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)N3CCC(C)CC3)[nH]c2=O)cc1OC.
What is the InChIKey of N-[4-amino-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide?
The InChIKey is ATJJSDNJIINYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O5S/c1-12-6-8-26(9-7-12)16(27)11-32-21-24-18(22)17(20(29)25-21)23-19(28)13-4-5-14(30-2)15(10-13)31-3/h4-5,10,12H,6-9,11H2,1-3H3,(H,23,28)(H3,22,24,25,29).
What are the key properties of N-[4-amino-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide?
N-[4-amino-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide has a molecular weight of 461.54 g/mol, XLogP of 1.97, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 135449143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).