3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]methyl]benzoic acid

C19H26N4O5 — CID 122120057

IUPAC3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]methyl]benzoic acid
SMILESCCCCn1c(N)c(N(CCOC)Cc2cccc(C(=O)O)c2)c(=O)[nH]c1=O
InChIInChI=1S/C19H26N4O5/c1-3-4-8-23-16(20)15(17(24)21-19(23)27)22(9-10-28-2)12-13-6-5-7-14(11-13)18(25)26/h5-7,11H,3-4,8-10,12,20H2,1-2H3,(H,25,26)(H,21,24,27)
InChIKeyPAQYYZBZWFENPW-UHFFFAOYSA-N
MW390.44 g/mol
LogP1.27
Rot. Bonds10

About 3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]methyl]benzoic acid

3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]methyl]benzoic acid (PubChem CID 122120057) has the molecular formula C19H26N4O5 and a molecular weight of 390.44 g/mol. Its IUPAC name is 3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]methyl]benzoic acid
PubChem CID122120057
Molecular FormulaC19H26N4O5
Molecular Weight390.44 g/mol
Exact Mass390.19
IUPAC Name3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]methyl]benzoic acid
SMILESCCCCn1c(N)c(N(CCOC)Cc2cccc(C(=O)O)c2)c(=O)[nH]c1=O
InChIInChI=1S/C19H26N4O5/c1-3-4-8-23-16(20)15(17(24)21-19(23)27)22(9-10-28-2)12-13-6-5-7-14(11-13)18(25)26/h5-7,11H,3-4,8-10,12,20H2,1-2H3,(H,25,26)(H,21,24,27)
InChIKeyPAQYYZBZWFENPW-UHFFFAOYSA-N
XLogP1.27
TPSA130.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]methyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]methyl]-N,N-dimethylbenzamide
CID 55989757
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(dimethylamino)-N-(2-methoxyethyl)benzamide
CID 26186064
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-N-(2-methyl-1-phenylpropyl)acetamide
CID 55504769
6-amino-1-butyl-5-[2-methoxyethyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]amino]pyrimidine-2,4-dione
CID 135759706
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-N-(3,5-dimethylphenyl)acetamide
CID 46508847
3-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-carbamoylpropanamide
CID 30891861
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2,3-dimethylbenzamide
CID 26186076
6-amino-1-butyl-5-[ethyl-[[4-(hydroxymethyl)phenyl]methyl]amino]pyrimidine-2,4-dione
CID 110009359
ethyl 4-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]acetyl]piperazine-1-carboxylate
CID 34651964
6-amino-1-butyl-5-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl-(2-methoxyethyl)amino]pyrimidine-2,4-dione
CID 55987260
6-amino-5-[benzyl-[(2-methylphenyl)methyl]amino]-1-butylpyrimidine-2,4-dione
CID 34653306
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 27879371

Frequently Asked Questions

What is the IUPAC name of 3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]methyl]benzoic acid (CID 122120057) is 3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]methyl]benzoic acid is CCCCn1c(N)c(N(CCOC)Cc2cccc(C(=O)O)c2)c(=O)[nH]c1=O.
What is the InChIKey of 3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]methyl]benzoic acid?
The InChIKey is PAQYYZBZWFENPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O5/c1-3-4-8-23-16(20)15(17(24)21-19(23)27)22(9-10-28-2)12-13-6-5-7-14(11-13)18(25)26/h5-7,11H,3-4,8-10,12,20H2,1-2H3,(H,25,26)(H,21,24,27).
What are the key properties of 3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]methyl]benzoic acid?
3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]methyl]benzoic acid has a molecular weight of 390.44 g/mol, XLogP of 1.27, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 122120057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).