3-[(4,6-dimethoxypyrimidine-5-carbonyl)amino]-2-phenylpropanoic acid

C16H17N3O5 — CID 120528815

IUPAC3-[(4,6-dimethoxypyrimidine-5-carbonyl)amino]-2-phenylpropanoic acid
SMILESCOc1ncnc(OC)c1C(=O)NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C16H17N3O5/c1-23-14-12(15(24-2)19-9-18-14)13(20)17-8-11(16(21)22)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,17,20)(H,21,22)
InChIKeyDTYINXWCCFJNIP-UHFFFAOYSA-N
MW331.33 g/mol
LogP1.09
Rot. Bonds7

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

3-[(4,6-dimethoxypyrimidine-5-carbonyl)amino]-2-phenylpropanoic acid (PubChem CID 120528815) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is 3-[(4,6-dimethoxypyrimidine-5-carbonyl)amino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(4,6-dimethoxypyrimidine-5-carbonyl)amino]-2-phenylpropanoic acid
PubChem CID120528815
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name3-[(4,6-dimethoxypyrimidine-5-carbonyl)amino]-2-phenylpropanoic acid
SMILESCOc1ncnc(OC)c1C(=O)NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C16H17N3O5/c1-23-14-12(15(24-2)19-9-18-14)13(20)17-8-11(16(21)22)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,17,20)(H,21,22)
InChIKeyDTYINXWCCFJNIP-UHFFFAOYSA-N
XLogP1.09
TPSA110.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-3-(2-methoxyphenyl)propanoic acid
CID 120533106
3-[(2,6-dichlorobenzoyl)amino]-2-phenylpropanoic acid
CID 155944087
2-phenyl-3-(pyrimidine-5-carbonylamino)propanoic acid
CID 102921485
2-phenyl-3-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]propanoic acid
CID 120528817
(2R)-3-[[(2S)-2-methoxy-2-phenylacetyl]amino]-2-phenylpropanoic acid
CID 124724861
3-[(6-methylpyridine-2-carbonyl)amino]-2-phenylpropanoic acid
CID 62884347
3-[(3-bromopyridine-2-carbonyl)amino]-2-phenylpropanoic acid
CID 107517083
5-[(2-carboxy-2-phenylethyl)carbamoyl]benzene-1,3-dicarboxylic acid
CID 162349981
3-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]-2-phenylpropanoic acid
CID 119254521
4,6-dimethoxy-N-methylpyrimidine-5-carboxamide
CID 144810689
3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-2-phenylpropanoic acid
CID 119254930
3-[(4,6-dimethoxypyrimidine-5-carbonyl)amino]butanoic acid
CID 119347873

Frequently Asked Questions

What is the IUPAC name of 3-[(4,6-dimethoxypyrimidine-5-carbonyl)amino]-2-phenylpropanoic acid?
The IUPAC name of 3-[(4,6-dimethoxypyrimidine-5-carbonyl)amino]-2-phenylpropanoic acid (CID 120528815) is 3-[(4,6-dimethoxypyrimidine-5-carbonyl)amino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[(4,6-dimethoxypyrimidine-5-carbonyl)amino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[(4,6-dimethoxypyrimidine-5-carbonyl)amino]-2-phenylpropanoic acid is COc1ncnc(OC)c1C(=O)NCC(C(=O)O)c1ccccc1.
What is the InChIKey of 3-[(4,6-dimethoxypyrimidine-5-carbonyl)amino]-2-phenylpropanoic acid?
The InChIKey is DTYINXWCCFJNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-23-14-12(15(24-2)19-9-18-14)13(20)17-8-11(16(21)22)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,17,20)(H,21,22).
What are the key properties of 3-[(4,6-dimethoxypyrimidine-5-carbonyl)amino]-2-phenylpropanoic acid?
3-[(4,6-dimethoxypyrimidine-5-carbonyl)amino]-2-phenylpropanoic acid has a molecular weight of 331.33 g/mol, XLogP of 1.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,6-dimethoxypyrimidine-5-carbonyl)amino]-2-phenylpropanoic acid is sourced from PubChem (CID 120528815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).