4-[(2-methyl-4-pyrimidin-2-yloxyphenyl)carbamoylamino]butanoic acid

C16H18N4O4 — CID 122078035

IUPAC4-[(2-methyl-4-pyrimidin-2-yloxyphenyl)carbamoylamino]butanoic acid
SMILESCc1cc(Oc2ncccn2)ccc1NC(=O)NCCCC(=O)O
InChIInChI=1S/C16H18N4O4/c1-11-10-12(24-16-18-8-3-9-19-16)5-6-13(11)20-15(23)17-7-2-4-14(21)22/h3,5-6,8-10H,2,4,7H2,1H3,(H,21,22)(H2,17,20,23)
InChIKeyWKZQOKIVSZCRJT-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.56
Rot. Bonds7

About 4-[(2-methyl-4-pyrimidin-2-yloxyphenyl)carbamoylamino]butanoic acid

4-[(2-methyl-4-pyrimidin-2-yloxyphenyl)carbamoylamino]butanoic acid (PubChem CID 122078035) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is 4-[(2-methyl-4-pyrimidin-2-yloxyphenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-methyl-4-pyrimidin-2-yloxyphenyl)carbamoylamino]butanoic acid
PubChem CID122078035
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name4-[(2-methyl-4-pyrimidin-2-yloxyphenyl)carbamoylamino]butanoic acid
SMILESCc1cc(Oc2ncccn2)ccc1NC(=O)NCCCC(=O)O
InChIInChI=1S/C16H18N4O4/c1-11-10-12(24-16-18-8-3-9-19-16)5-6-13(11)20-15(23)17-7-2-4-14(21)22/h3,5-6,8-10H,2,4,7H2,1H3,(H,21,22)(H2,17,20,23)
InChIKeyWKZQOKIVSZCRJT-UHFFFAOYSA-N
XLogP2.56
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(methylamino)-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)butanamide
CID 119753515
1-(3-hydroxypropyl)-3-(4-methoxy-2-methylphenyl)urea
CID 110933093
4-[(4-methoxy-2-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122087871
1-amino-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)cyclopropane-1-carboxamide
CID 119753507
2-methyl-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)cyclopropane-1-carboxamide
CID 48666589
4-[(3-methyl-2-pyridinyl)methylcarbamoylamino]butanoic acid
CID 55205773
1-(4-methoxy-2-methylphenyl)-3-(2-phenoxypyrimidin-5-yl)urea
CID 122302256
2-chloro-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)pyridine-4-carboxamide
CID 48667099
3-(3,4-dimethoxyphenyl)-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)propanamide
CID 48666767
1-[(1R)-cyclohex-2-en-1-yl]-3-(2-methyl-4-pyrimidin-2-yloxyphenyl)urea
CID 97224040
1-(2-hydroxyethyl)-3-(2-methyl-4-phenylmethoxyphenyl)urea
CID 111424849
1-(4-bromo-2-methylphenyl)-3-(3-phenoxypropyl)urea
CID 108883260

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-4-pyrimidin-2-yloxyphenyl)carbamoylamino]butanoic acid?
The IUPAC name of 4-[(2-methyl-4-pyrimidin-2-yloxyphenyl)carbamoylamino]butanoic acid (CID 122078035) is 4-[(2-methyl-4-pyrimidin-2-yloxyphenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[(2-methyl-4-pyrimidin-2-yloxyphenyl)carbamoylamino]butanoic acid?
The canonical SMILES for 4-[(2-methyl-4-pyrimidin-2-yloxyphenyl)carbamoylamino]butanoic acid is Cc1cc(Oc2ncccn2)ccc1NC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[(2-methyl-4-pyrimidin-2-yloxyphenyl)carbamoylamino]butanoic acid?
The InChIKey is WKZQOKIVSZCRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-11-10-12(24-16-18-8-3-9-19-16)5-6-13(11)20-15(23)17-7-2-4-14(21)22/h3,5-6,8-10H,2,4,7H2,1H3,(H,21,22)(H2,17,20,23).
What are the key properties of 4-[(2-methyl-4-pyrimidin-2-yloxyphenyl)carbamoylamino]butanoic acid?
4-[(2-methyl-4-pyrimidin-2-yloxyphenyl)carbamoylamino]butanoic acid has a molecular weight of 330.34 g/mol, XLogP of 2.56, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-4-pyrimidin-2-yloxyphenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 122078035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).