4-[[3-(2-tert-butylpyrimidin-4-yl)propylcarbamoylamino]methyl]benzoic acid

C20H26N4O3 — CID 122009669

IUPAC4-[[3-(2-tert-butylpyrimidin-4-yl)propylcarbamoylamino]methyl]benzoic acid
SMILESCC(C)(C)c1nccc(CCCNC(=O)NCc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C20H26N4O3/c1-20(2,3)18-21-12-10-16(24-18)5-4-11-22-19(27)23-13-14-6-8-15(9-7-14)17(25)26/h6-10,12H,4-5,11,13H2,1-3H3,(H,25,26)(H2,22,23,27)
InChIKeyUSZGMMDBMWRJSN-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.90
Rot. Bonds7

About 4-[[3-(2-tert-butylpyrimidin-4-yl)propylcarbamoylamino]methyl]benzoic acid

4-[[3-(2-tert-butylpyrimidin-4-yl)propylcarbamoylamino]methyl]benzoic acid (PubChem CID 122009669) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 4-[[3-(2-tert-butylpyrimidin-4-yl)propylcarbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-(2-tert-butylpyrimidin-4-yl)propylcarbamoylamino]methyl]benzoic acid
PubChem CID122009669
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name4-[[3-(2-tert-butylpyrimidin-4-yl)propylcarbamoylamino]methyl]benzoic acid
SMILESCC(C)(C)c1nccc(CCCNC(=O)NCc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C20H26N4O3/c1-20(2,3)18-21-12-10-16(24-18)5-4-11-22-19(27)23-13-14-6-8-15(9-7-14)17(25)26/h6-10,12H,4-5,11,13H2,1-3H3,(H,25,26)(H2,22,23,27)
InChIKeyUSZGMMDBMWRJSN-UHFFFAOYSA-N
XLogP2.90
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-(3-methyl-2-pyridinyl)propylcarbamoylamino]methyl]benzoic acid
CID 122016401
4-[(3-aminopropylcarbamoylamino)methyl]benzoic acid
CID 62273657
4-[(3-methylbutylcarbamoylamino)methyl]benzoic acid
CID 61184226
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
4-[(3-methylbut-2-enylcarbamoylamino)methyl]benzoic acid
CID 106191193
4-[[2-(diethylamino)ethylcarbamoylamino]methyl]benzoic acid
CID 61186344
4-[(2-methylprop-1-enylcarbamoylamino)methyl]benzoic acid
CID 108909915
4-[[2-(2-methylphenyl)ethylcarbamoylamino]methyl]benzoic acid
CID 108899701
4-[[(3-hydroxy-2,2,3-trimethylbutyl)carbamoylamino]methyl]benzoic acid
CID 122016856
N-[3-(2-tert-butylpyrimidin-4-yl)propyl]-4-(6-cyano-2-pyridinyl)piperazine-1-carboxamide
CID 166212786
4-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylcarbamoylamino]methyl]benzoic acid
CID 122003798
4-[[3-(cyclobutanecarbonylamino)propylcarbamoylamino]methyl]benzoic acid
CID 122020332

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-tert-butylpyrimidin-4-yl)propylcarbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[3-(2-tert-butylpyrimidin-4-yl)propylcarbamoylamino]methyl]benzoic acid (CID 122009669) is 4-[[3-(2-tert-butylpyrimidin-4-yl)propylcarbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-(2-tert-butylpyrimidin-4-yl)propylcarbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[3-(2-tert-butylpyrimidin-4-yl)propylcarbamoylamino]methyl]benzoic acid is CC(C)(C)c1nccc(CCCNC(=O)NCc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[[3-(2-tert-butylpyrimidin-4-yl)propylcarbamoylamino]methyl]benzoic acid?
The InChIKey is USZGMMDBMWRJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-20(2,3)18-21-12-10-16(24-18)5-4-11-22-19(27)23-13-14-6-8-15(9-7-14)17(25)26/h6-10,12H,4-5,11,13H2,1-3H3,(H,25,26)(H2,22,23,27).
What are the key properties of 4-[[3-(2-tert-butylpyrimidin-4-yl)propylcarbamoylamino]methyl]benzoic acid?
4-[[3-(2-tert-butylpyrimidin-4-yl)propylcarbamoylamino]methyl]benzoic acid has a molecular weight of 370.45 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-tert-butylpyrimidin-4-yl)propylcarbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122009669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).