3-[4-(dimethylcarbamoyloxy)phenyl]-3-(pyrimidin-4-ylamino)propanoic acid

C16H18N4O4 — CID 69347342

IUPAC3-[4-(dimethylcarbamoyloxy)phenyl]-3-(pyrimidin-4-ylamino)propanoic acid
SMILESCN(C)C(=O)Oc1ccc(C(CC(=O)O)Nc2ccncn2)cc1
InChIInChI=1S/C16H18N4O4/c1-20(2)16(23)24-12-5-3-11(4-6-12)13(9-15(21)22)19-14-7-8-17-10-18-14/h3-8,10,13H,9H2,1-2H3,(H,21,22)(H,17,18,19)
InChIKeyZMXMVZMXPAEBGQ-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.16
Rot. Bonds6

About 3-[4-(dimethylcarbamoyloxy)phenyl]-3-(pyrimidin-4-ylamino)propanoic acid

3-[4-(dimethylcarbamoyloxy)phenyl]-3-(pyrimidin-4-ylamino)propanoic acid (PubChem CID 69347342) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is 3-[4-(dimethylcarbamoyloxy)phenyl]-3-(pyrimidin-4-ylamino)propanoic acid.

Molecular Properties

Compound Name3-[4-(dimethylcarbamoyloxy)phenyl]-3-(pyrimidin-4-ylamino)propanoic acid
PubChem CID69347342
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name3-[4-(dimethylcarbamoyloxy)phenyl]-3-(pyrimidin-4-ylamino)propanoic acid
SMILESCN(C)C(=O)Oc1ccc(C(CC(=O)O)Nc2ccncn2)cc1
InChIInChI=1S/C16H18N4O4/c1-20(2)16(23)24-12-5-3-11(4-6-12)13(9-15(21)22)19-14-7-8-17-10-18-14/h3-8,10,13H,9H2,1-2H3,(H,21,22)(H,17,18,19)
InChIKeyZMXMVZMXPAEBGQ-UHFFFAOYSA-N
XLogP2.16
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylcarbamoyloxy)phenyl]-3-(pyrimidin-4-ylamino)propanoic acid?
The IUPAC name of 3-[4-(dimethylcarbamoyloxy)phenyl]-3-(pyrimidin-4-ylamino)propanoic acid (CID 69347342) is 3-[4-(dimethylcarbamoyloxy)phenyl]-3-(pyrimidin-4-ylamino)propanoic acid.
What is the SMILES notation for 3-[4-(dimethylcarbamoyloxy)phenyl]-3-(pyrimidin-4-ylamino)propanoic acid?
The canonical SMILES for 3-[4-(dimethylcarbamoyloxy)phenyl]-3-(pyrimidin-4-ylamino)propanoic acid is CN(C)C(=O)Oc1ccc(C(CC(=O)O)Nc2ccncn2)cc1.
What is the InChIKey of 3-[4-(dimethylcarbamoyloxy)phenyl]-3-(pyrimidin-4-ylamino)propanoic acid?
The InChIKey is ZMXMVZMXPAEBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-20(2)16(23)24-12-5-3-11(4-6-12)13(9-15(21)22)19-14-7-8-17-10-18-14/h3-8,10,13H,9H2,1-2H3,(H,21,22)(H,17,18,19).
What are the key properties of 3-[4-(dimethylcarbamoyloxy)phenyl]-3-(pyrimidin-4-ylamino)propanoic acid?
3-[4-(dimethylcarbamoyloxy)phenyl]-3-(pyrimidin-4-ylamino)propanoic acid has a molecular weight of 330.34 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylcarbamoyloxy)phenyl]-3-(pyrimidin-4-ylamino)propanoic acid is sourced from PubChem (CID 69347342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).