2-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid

C18H21N3O6S — CID 135538797

IUPAC2-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid
SMILESCCc1c(C)nc(SCC(=O)Nc2cc(OC)c(OC)cc2C(=O)O)[nH]c1=O
InChIInChI=1S/C18H21N3O6S/c1-5-10-9(2)19-18(21-16(10)23)28-8-15(22)20-12-7-14(27-4)13(26-3)6-11(12)17(24)25/h6-7H,5,8H2,1-4H3,(H,20,22)(H,24,25)(H,19,21,23)
InChIKeyRLCNCYQDHHNPRD-UHFFFAOYSA-N
MW407.45 g/mol
LogP2.09
Rot. Bonds8

About 2-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid

2-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid (PubChem CID 135538797) has the molecular formula C18H21N3O6S and a molecular weight of 407.45 g/mol. Its IUPAC name is 2-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name2-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid
PubChem CID135538797
Molecular FormulaC18H21N3O6S
Molecular Weight407.45 g/mol
Exact Mass407.12
IUPAC Name2-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid
SMILESCCc1c(C)nc(SCC(=O)Nc2cc(OC)c(OC)cc2C(=O)O)[nH]c1=O
InChIInChI=1S/C18H21N3O6S/c1-5-10-9(2)19-18(21-16(10)23)28-8-15(22)20-12-7-14(27-4)13(26-3)6-11(12)17(24)25/h6-7H,5,8H2,1-4H3,(H,20,22)(H,24,25)(H,19,21,23)
InChIKeyRLCNCYQDHHNPRD-UHFFFAOYSA-N
XLogP2.09
TPSA130.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135438244
2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 135399434
N-(3,4-dimethoxyphenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 135888181
2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylphenyl)acetamide
CID 135593095
3-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-nitrobenzoic acid
CID 135413716
N-(3-chlorophenyl)-2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135561961
2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 135561915
N-[(E)-benzylideneamino]-2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 136632205
N-(2,5-dimethoxyphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135543404
N-(2-methoxyphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135518456
N-(5-chloro-2-methoxyphenyl)-2-[(4-ethyl-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135541612
2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 135492064

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid?
The IUPAC name of 2-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid (CID 135538797) is 2-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid.
What is the SMILES notation for 2-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid?
The canonical SMILES for 2-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid is CCc1c(C)nc(SCC(=O)Nc2cc(OC)c(OC)cc2C(=O)O)[nH]c1=O.
What is the InChIKey of 2-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid?
The InChIKey is RLCNCYQDHHNPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6S/c1-5-10-9(2)19-18(21-16(10)23)28-8-15(22)20-12-7-14(27-4)13(26-3)6-11(12)17(24)25/h6-7H,5,8H2,1-4H3,(H,20,22)(H,24,25)(H,19,21,23).
What are the key properties of 2-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid?
2-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid has a molecular weight of 407.45 g/mol, XLogP of 2.09, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid is sourced from PubChem (CID 135538797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).