2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-3-(2-methoxyphenyl)propanoic acid

C18H21N3O6 — CID 120533106

IUPAC2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-3-(2-methoxyphenyl)propanoic acid
SMILESCOc1ccccc1CC(CNC(=O)c1c(OC)ncnc1OC)C(=O)O
InChIInChI=1S/C18H21N3O6/c1-25-13-7-5-4-6-11(13)8-12(18(23)24)9-19-15(22)14-16(26-2)20-10-21-17(14)27-3/h4-7,10,12H,8-9H2,1-3H3,(H,19,22)(H,23,24)
InChIKeyRUNXVFZLSSAJTR-UHFFFAOYSA-N
MW375.38 g/mol
LogP1.18
Rot. Bonds9

About 2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-3-(2-methoxyphenyl)propanoic acid

2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-3-(2-methoxyphenyl)propanoic acid (PubChem CID 120533106) has the molecular formula C18H21N3O6 and a molecular weight of 375.38 g/mol. Its IUPAC name is 2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-3-(2-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-3-(2-methoxyphenyl)propanoic acid
PubChem CID120533106
Molecular FormulaC18H21N3O6
Molecular Weight375.38 g/mol
Exact Mass375.14
IUPAC Name2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-3-(2-methoxyphenyl)propanoic acid
SMILESCOc1ccccc1CC(CNC(=O)c1c(OC)ncnc1OC)C(=O)O
InChIInChI=1S/C18H21N3O6/c1-25-13-7-5-4-6-11(13)8-12(18(23)24)9-19-15(22)14-16(26-2)20-10-21-17(14)27-3/h4-7,10,12H,8-9H2,1-3H3,(H,19,22)(H,23,24)
InChIKeyRUNXVFZLSSAJTR-UHFFFAOYSA-N
XLogP1.18
TPSA119.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2-methoxyphenyl)methyl]-3-[(4-methylpyrimidine-5-carbonyl)amino]propanoic acid
CID 120533078
2-[(2-methoxyphenyl)methyl]-3-[(3-propan-2-yloxypyridine-2-carbonyl)amino]propanoic acid
CID 120533126
3-[(4,6-dimethoxypyrimidine-5-carbonyl)amino]-2-phenylpropanoic acid
CID 120528815
2-[(2-methoxyphenyl)methyl]-3-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]propanoic acid
CID 120533112
2-[(1H-indazole-3-carbonylamino)methyl]-3-(2-methoxyphenyl)propanoic acid
CID 170858615
2-[(2-methoxyphenyl)methyl]-3-[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]propanoic acid
CID 120533076
2-[(2-methoxyphenyl)methyl]-3-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]propanoic acid
CID 120533150
2-[(4-methoxypentanoylamino)methyl]-3-(2-methoxyphenyl)propanoic acid
CID 120533146
2-[(cyclooctanecarbonylamino)methyl]-3-(2-methoxyphenyl)propanoic acid
CID 120533111
2-[[[1-(2-methoxyethyl)cyclopropanecarbonyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid
CID 120533166
2-[(2-methoxyphenyl)methyl]-3-[[2-(1-methylindazol-3-yl)acetyl]amino]propanoic acid
CID 122108251
2-[[(5-acetamido-2-fluorobenzoyl)amino]methyl]-3-(2-methoxyphenyl)propanoic acid
CID 120533136

Frequently Asked Questions

What is the IUPAC name of 2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-3-(2-methoxyphenyl)propanoic acid?
The IUPAC name of 2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-3-(2-methoxyphenyl)propanoic acid (CID 120533106) is 2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-3-(2-methoxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-3-(2-methoxyphenyl)propanoic acid?
The canonical SMILES for 2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-3-(2-methoxyphenyl)propanoic acid is COc1ccccc1CC(CNC(=O)c1c(OC)ncnc1OC)C(=O)O.
What is the InChIKey of 2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-3-(2-methoxyphenyl)propanoic acid?
The InChIKey is RUNXVFZLSSAJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6/c1-25-13-7-5-4-6-11(13)8-12(18(23)24)9-19-15(22)14-16(26-2)20-10-21-17(14)27-3/h4-7,10,12H,8-9H2,1-3H3,(H,19,22)(H,23,24).
What are the key properties of 2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-3-(2-methoxyphenyl)propanoic acid?
2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-3-(2-methoxyphenyl)propanoic acid has a molecular weight of 375.38 g/mol, XLogP of 1.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-3-(2-methoxyphenyl)propanoic acid is sourced from PubChem (CID 120533106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).