4-[[2-[cyclobutyl(ethyl)amino]-6-propan-2-ylpyrimidine-4-carbonyl]amino]benzoic acid

C21H26N4O3 — CID 171085319

IUPAC4-[[2-[cyclobutyl(ethyl)amino]-6-propan-2-ylpyrimidine-4-carbonyl]amino]benzoic acid
SMILESCCN(c1nc(C(=O)Nc2ccc(C(=O)O)cc2)cc(C(C)C)n1)C1CCC1
InChIInChI=1S/C21H26N4O3/c1-4-25(16-6-5-7-16)21-23-17(13(2)3)12-18(24-21)19(26)22-15-10-8-14(9-11-15)20(27)28/h8-13,16H,4-7H2,1-3H3,(H,22,26)(H,27,28)
InChIKeyKEVSXQFFXLTNQR-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.93
Rot. Bonds7

About 4-[[2-[cyclobutyl(ethyl)amino]-6-propan-2-ylpyrimidine-4-carbonyl]amino]benzoic acid

4-[[2-[cyclobutyl(ethyl)amino]-6-propan-2-ylpyrimidine-4-carbonyl]amino]benzoic acid (PubChem CID 171085319) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 4-[[2-[cyclobutyl(ethyl)amino]-6-propan-2-ylpyrimidine-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[cyclobutyl(ethyl)amino]-6-propan-2-ylpyrimidine-4-carbonyl]amino]benzoic acid
PubChem CID171085319
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name4-[[2-[cyclobutyl(ethyl)amino]-6-propan-2-ylpyrimidine-4-carbonyl]amino]benzoic acid
SMILESCCN(c1nc(C(=O)Nc2ccc(C(=O)O)cc2)cc(C(C)C)n1)C1CCC1
InChIInChI=1S/C21H26N4O3/c1-4-25(16-6-5-7-16)21-23-17(13(2)3)12-18(24-21)19(26)22-15-10-8-14(9-11-15)20(27)28/h8-13,16H,4-7H2,1-3H3,(H,22,26)(H,27,28)
InChIKeyKEVSXQFFXLTNQR-UHFFFAOYSA-N
XLogP3.93
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[cyclobutyl(ethyl)amino]-6-propan-2-ylpyrimidine-4-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[cyclobutyl(ethyl)amino]-6-propan-2-ylpyrimidine-4-carbonyl]amino]benzoic acid (CID 171085319) is 4-[[2-[cyclobutyl(ethyl)amino]-6-propan-2-ylpyrimidine-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[cyclobutyl(ethyl)amino]-6-propan-2-ylpyrimidine-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[cyclobutyl(ethyl)amino]-6-propan-2-ylpyrimidine-4-carbonyl]amino]benzoic acid is CCN(c1nc(C(=O)Nc2ccc(C(=O)O)cc2)cc(C(C)C)n1)C1CCC1.
What is the InChIKey of 4-[[2-[cyclobutyl(ethyl)amino]-6-propan-2-ylpyrimidine-4-carbonyl]amino]benzoic acid?
The InChIKey is KEVSXQFFXLTNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-4-25(16-6-5-7-16)21-23-17(13(2)3)12-18(24-21)19(26)22-15-10-8-14(9-11-15)20(27)28/h8-13,16H,4-7H2,1-3H3,(H,22,26)(H,27,28).
What are the key properties of 4-[[2-[cyclobutyl(ethyl)amino]-6-propan-2-ylpyrimidine-4-carbonyl]amino]benzoic acid?
4-[[2-[cyclobutyl(ethyl)amino]-6-propan-2-ylpyrimidine-4-carbonyl]amino]benzoic acid has a molecular weight of 382.46 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[cyclobutyl(ethyl)amino]-6-propan-2-ylpyrimidine-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 171085319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).