3-[2-methoxy-4-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]phenyl]propanoic acid

C21H24N4O4 — CID 21191417

IUPAC3-[2-methoxy-4-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]phenyl]propanoic acid
SMILESCOc1cc(NC(=O)c2cccc(NC3=NCCCN3)c2)ccc1CCC(=O)O
InChIInChI=1S/C21H24N4O4/c1-29-18-13-17(8-6-14(18)7-9-19(26)27)24-20(28)15-4-2-5-16(12-15)25-21-22-10-3-11-23-21/h2,4-6,8,12-13H,3,7,9-11H2,1H3,(H,24,28)(H,26,27)(H2,22,23,25)
InChIKeyJTOSMCOFPADVGU-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.73
Rot. Bonds7

About 3-[2-methoxy-4-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]phenyl]propanoic acid

3-[2-methoxy-4-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]phenyl]propanoic acid (PubChem CID 21191417) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 3-[2-methoxy-4-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-methoxy-4-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]phenyl]propanoic acid
PubChem CID21191417
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name3-[2-methoxy-4-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]phenyl]propanoic acid
SMILESCOc1cc(NC(=O)c2cccc(NC3=NCCCN3)c2)ccc1CCC(=O)O
InChIInChI=1S/C21H24N4O4/c1-29-18-13-17(8-6-14(18)7-9-19(26)27)24-20(28)15-4-2-5-16(12-15)25-21-22-10-3-11-23-21/h2,4-6,8,12-13H,3,7,9-11H2,1H3,(H,24,28)(H,26,27)(H2,22,23,25)
InChIKeyJTOSMCOFPADVGU-UHFFFAOYSA-N
XLogP2.73
TPSA112.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-4-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[2-methoxy-4-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]phenyl]propanoic acid (CID 21191417) is 3-[2-methoxy-4-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-methoxy-4-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[2-methoxy-4-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]phenyl]propanoic acid is COc1cc(NC(=O)c2cccc(NC3=NCCCN3)c2)ccc1CCC(=O)O.
What is the InChIKey of 3-[2-methoxy-4-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]phenyl]propanoic acid?
The InChIKey is JTOSMCOFPADVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-29-18-13-17(8-6-14(18)7-9-19(26)27)24-20(28)15-4-2-5-16(12-15)25-21-22-10-3-11-23-21/h2,4-6,8,12-13H,3,7,9-11H2,1H3,(H,24,28)(H,26,27)(H2,22,23,25).
What are the key properties of 3-[2-methoxy-4-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]phenyl]propanoic acid?
3-[2-methoxy-4-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]phenyl]propanoic acid has a molecular weight of 396.45 g/mol, XLogP of 2.73, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxy-4-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 21191417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).