3-[3-[(4-cyclopropyl-2-methylpyrimidin-5-yl)carbamoylamino]phenyl]propanoic acid

C18H20N4O3 — CID 122092517

IUPAC3-[3-[(4-cyclopropyl-2-methylpyrimidin-5-yl)carbamoylamino]phenyl]propanoic acid
SMILESCc1ncc(NC(=O)Nc2cccc(CCC(=O)O)c2)c(C2CC2)n1
InChIInChI=1S/C18H20N4O3/c1-11-19-10-15(17(20-11)13-6-7-13)22-18(25)21-14-4-2-3-12(9-14)5-8-16(23)24/h2-4,9-10,13H,5-8H2,1H3,(H,23,24)(H2,21,22,25)
InChIKeyMFSOXXGMLVYJGI-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.32
Rot. Bonds6

About 3-[3-[(4-cyclopropyl-2-methylpyrimidin-5-yl)carbamoylamino]phenyl]propanoic acid

3-[3-[(4-cyclopropyl-2-methylpyrimidin-5-yl)carbamoylamino]phenyl]propanoic acid (PubChem CID 122092517) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-[3-[(4-cyclopropyl-2-methylpyrimidin-5-yl)carbamoylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(4-cyclopropyl-2-methylpyrimidin-5-yl)carbamoylamino]phenyl]propanoic acid
PubChem CID122092517
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name3-[3-[(4-cyclopropyl-2-methylpyrimidin-5-yl)carbamoylamino]phenyl]propanoic acid
SMILESCc1ncc(NC(=O)Nc2cccc(CCC(=O)O)c2)c(C2CC2)n1
InChIInChI=1S/C18H20N4O3/c1-11-19-10-15(17(20-11)13-6-7-13)22-18(25)21-14-4-2-3-12(9-14)5-8-16(23)24/h2-4,9-10,13H,5-8H2,1H3,(H,23,24)(H2,21,22,25)
InChIKeyMFSOXXGMLVYJGI-UHFFFAOYSA-N
XLogP3.32
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[(3-cyclopropyl-1-methylpyrazol-5-yl)carbamoylamino]phenyl]propanoic acid
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3-[3-[[4-(cyclopentylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid
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3-[3-[[4-(oxolan-3-yl)phenyl]carbamoylamino]phenyl]propanoic acid
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3-[3-[(2-propoxyphenyl)carbamoylamino]phenyl]propanoic acid
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3-[3-(tert-butylcarbamoylamino)phenyl]propanoic acid
CID 115339448
3-[3-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]phenyl]propanoic acid
CID 115341020
3-[3-[[2-methyl-3-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]phenyl]propanoic acid
CID 122079144
3-[3-(piperidin-4-ylcarbamoylamino)phenyl]propanoic acid
CID 115340762
3-[3-[[2-(2,6-dimethylmorpholin-4-yl)phenyl]carbamoylamino]phenyl]propanoic acid
CID 122076921
3-[3-[(3-propan-2-yloxyphenyl)carbamoylamino]phenyl]propanoic acid
CID 122094772
3-[3-[[2-(cyclopropylmethylamino)acetyl]amino]phenyl]propanoic acid
CID 115339894

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-cyclopropyl-2-methylpyrimidin-5-yl)carbamoylamino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[(4-cyclopropyl-2-methylpyrimidin-5-yl)carbamoylamino]phenyl]propanoic acid (CID 122092517) is 3-[3-[(4-cyclopropyl-2-methylpyrimidin-5-yl)carbamoylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[(4-cyclopropyl-2-methylpyrimidin-5-yl)carbamoylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[(4-cyclopropyl-2-methylpyrimidin-5-yl)carbamoylamino]phenyl]propanoic acid is Cc1ncc(NC(=O)Nc2cccc(CCC(=O)O)c2)c(C2CC2)n1.
What is the InChIKey of 3-[3-[(4-cyclopropyl-2-methylpyrimidin-5-yl)carbamoylamino]phenyl]propanoic acid?
The InChIKey is MFSOXXGMLVYJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-11-19-10-15(17(20-11)13-6-7-13)22-18(25)21-14-4-2-3-12(9-14)5-8-16(23)24/h2-4,9-10,13H,5-8H2,1H3,(H,23,24)(H2,21,22,25).
What are the key properties of 3-[3-[(4-cyclopropyl-2-methylpyrimidin-5-yl)carbamoylamino]phenyl]propanoic acid?
3-[3-[(4-cyclopropyl-2-methylpyrimidin-5-yl)carbamoylamino]phenyl]propanoic acid has a molecular weight of 340.38 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-cyclopropyl-2-methylpyrimidin-5-yl)carbamoylamino]phenyl]propanoic acid is sourced from PubChem (CID 122092517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).