2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(pyrazine-2-carbonylamino)propanoic acid

C24H27N7O5 — CID 70896123

IUPAC2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(pyrazine-2-carbonylamino)propanoic acid
SMILESCc1nc(NCCCc2cccc(O)c2)nc(C)c1C(=O)NC(CNC(=O)c1cnccn1)C(=O)O
InChIInChI=1S/C24H27N7O5/c1-14-20(15(2)30-24(29-14)27-8-4-6-16-5-3-7-17(32)11-16)22(34)31-19(23(35)36)13-28-21(33)18-12-25-9-10-26-18/h3,5,7,9-12,19,32H,4,6,8,13H2,1-2H3,(H,28,33)(H,31,34)(H,35,36)(H,27,29,30)
InChIKeyZDTVGADOFKPZST-UHFFFAOYSA-N
MW493.52 g/mol
LogP1.25
Rot. Bonds11

About 2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(pyrazine-2-carbonylamino)propanoic acid

2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(pyrazine-2-carbonylamino)propanoic acid (PubChem CID 70896123) has the molecular formula C24H27N7O5 and a molecular weight of 493.52 g/mol. Its IUPAC name is 2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(pyrazine-2-carbonylamino)propanoic acid.

Molecular Properties

Compound Name2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(pyrazine-2-carbonylamino)propanoic acid
PubChem CID70896123
Molecular FormulaC24H27N7O5
Molecular Weight493.52 g/mol
Exact Mass493.21
IUPAC Name2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(pyrazine-2-carbonylamino)propanoic acid
SMILESCc1nc(NCCCc2cccc(O)c2)nc(C)c1C(=O)NC(CNC(=O)c1cnccn1)C(=O)O
InChIInChI=1S/C24H27N7O5/c1-14-20(15(2)30-24(29-14)27-8-4-6-16-5-3-7-17(32)11-16)22(34)31-19(23(35)36)13-28-21(33)18-12-25-9-10-26-18/h3,5,7,9-12,19,32H,4,6,8,13H2,1-2H3,(H,28,33)(H,31,34)(H,35,36)(H,27,29,30)
InChIKeyZDTVGADOFKPZST-UHFFFAOYSA-N
XLogP1.25
TPSA179.32 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 51.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(pyrazine-2-carbonylamino)propanoic acid?
The IUPAC name of 2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(pyrazine-2-carbonylamino)propanoic acid (CID 70896123) is 2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(pyrazine-2-carbonylamino)propanoic acid.
What is the SMILES notation for 2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(pyrazine-2-carbonylamino)propanoic acid?
The canonical SMILES for 2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(pyrazine-2-carbonylamino)propanoic acid is Cc1nc(NCCCc2cccc(O)c2)nc(C)c1C(=O)NC(CNC(=O)c1cnccn1)C(=O)O.
What is the InChIKey of 2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(pyrazine-2-carbonylamino)propanoic acid?
The InChIKey is ZDTVGADOFKPZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O5/c1-14-20(15(2)30-24(29-14)27-8-4-6-16-5-3-7-17(32)11-16)22(34)31-19(23(35)36)13-28-21(33)18-12-25-9-10-26-18/h3,5,7,9-12,19,32H,4,6,8,13H2,1-2H3,(H,28,33)(H,31,34)(H,35,36)(H,27,29,30).
What are the key properties of 2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(pyrazine-2-carbonylamino)propanoic acid?
2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(pyrazine-2-carbonylamino)propanoic acid has a molecular weight of 493.52 g/mol, XLogP of 1.25, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(pyrazine-2-carbonylamino)propanoic acid is sourced from PubChem (CID 70896123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).