4-[[[4-[(4-methyl-1,3,5-triazin-2-yl)amino]cyclohexanecarbonyl]amino]methyl]benzoic acid

C19H23N5O3 — CID 59242533

IUPAC4-[[[4-[(4-methyl-1,3,5-triazin-2-yl)amino]cyclohexanecarbonyl]amino]methyl]benzoic acid
SMILESCc1ncnc(NC2CCC(C(=O)NCc3ccc(C(=O)O)cc3)CC2)n1
InChIInChI=1S/C19H23N5O3/c1-12-21-11-22-19(23-12)24-16-8-6-14(7-9-16)17(25)20-10-13-2-4-15(5-3-13)18(26)27/h2-5,11,14,16H,6-10H2,1H3,(H,20,25)(H,26,27)(H,21,22,23,24)
InChIKeyKXBAMUXFDDLHMR-UHFFFAOYSA-N
MW369.43 g/mol
LogP2.17
Rot. Bonds6

About 4-[[[4-[(4-methyl-1,3,5-triazin-2-yl)amino]cyclohexanecarbonyl]amino]methyl]benzoic acid

4-[[[4-[(4-methyl-1,3,5-triazin-2-yl)amino]cyclohexanecarbonyl]amino]methyl]benzoic acid (PubChem CID 59242533) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is 4-[[[4-[(4-methyl-1,3,5-triazin-2-yl)amino]cyclohexanecarbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-[(4-methyl-1,3,5-triazin-2-yl)amino]cyclohexanecarbonyl]amino]methyl]benzoic acid
PubChem CID59242533
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Name4-[[[4-[(4-methyl-1,3,5-triazin-2-yl)amino]cyclohexanecarbonyl]amino]methyl]benzoic acid
SMILESCc1ncnc(NC2CCC(C(=O)NCc3ccc(C(=O)O)cc3)CC2)n1
InChIInChI=1S/C19H23N5O3/c1-12-21-11-22-19(23-12)24-16-8-6-14(7-9-16)17(25)20-10-13-2-4-15(5-3-13)18(26)27/h2-5,11,14,16H,6-10H2,1H3,(H,20,25)(H,26,27)(H,21,22,23,24)
InChIKeyKXBAMUXFDDLHMR-UHFFFAOYSA-N
XLogP2.17
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[[4-[(4-methyl-1,3,5-triazin-2-yl)amino]cyclohexanecarbonyl]amino]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[(4-methyl-1,3,5-triazin-2-yl)amino]cyclohexanecarbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-[(4-methyl-1,3,5-triazin-2-yl)amino]cyclohexanecarbonyl]amino]methyl]benzoic acid (CID 59242533) is 4-[[[4-[(4-methyl-1,3,5-triazin-2-yl)amino]cyclohexanecarbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-[(4-methyl-1,3,5-triazin-2-yl)amino]cyclohexanecarbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-[(4-methyl-1,3,5-triazin-2-yl)amino]cyclohexanecarbonyl]amino]methyl]benzoic acid is Cc1ncnc(NC2CCC(C(=O)NCc3ccc(C(=O)O)cc3)CC2)n1.
What is the InChIKey of 4-[[[4-[(4-methyl-1,3,5-triazin-2-yl)amino]cyclohexanecarbonyl]amino]methyl]benzoic acid?
The InChIKey is KXBAMUXFDDLHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3/c1-12-21-11-22-19(23-12)24-16-8-6-14(7-9-16)17(25)20-10-13-2-4-15(5-3-13)18(26)27/h2-5,11,14,16H,6-10H2,1H3,(H,20,25)(H,26,27)(H,21,22,23,24).
What are the key properties of 4-[[[4-[(4-methyl-1,3,5-triazin-2-yl)amino]cyclohexanecarbonyl]amino]methyl]benzoic acid?
4-[[[4-[(4-methyl-1,3,5-triazin-2-yl)amino]cyclohexanecarbonyl]amino]methyl]benzoic acid has a molecular weight of 369.43 g/mol, XLogP of 2.17, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[(4-methyl-1,3,5-triazin-2-yl)amino]cyclohexanecarbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 59242533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).