[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-butylcyclohexane-1-carboxylate

C22H31N5O2 — CID 7631330

IUPAC[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)OCc2nc(N)nc(Nc3ccc(C)cc3)n2)CC1
InChIInChI=1S/C22H31N5O2/c1-3-4-5-16-8-10-17(11-9-16)20(28)29-14-19-25-21(23)27-22(26-19)24-18-12-6-15(2)7-13-18/h6-7,12-13,16-17H,3-5,8-11,14H2,1-2H3,(H3,23,24,25,26,27)
InChIKeyRCESDROSXWSFFY-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.55
Rot. Bonds8

About [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-butylcyclohexane-1-carboxylate

[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-butylcyclohexane-1-carboxylate (PubChem CID 7631330) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-butylcyclohexane-1-carboxylate
PubChem CID7631330
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)OCc2nc(N)nc(Nc3ccc(C)cc3)n2)CC1
InChIInChI=1S/C22H31N5O2/c1-3-4-5-16-8-10-17(11-9-16)20(28)29-14-19-25-21(23)27-22(26-19)24-18-12-6-15(2)7-13-18/h6-7,12-13,16-17H,3-5,8-11,14H2,1-2H3,(H3,23,24,25,26,27)
InChIKeyRCESDROSXWSFFY-UHFFFAOYSA-N
XLogP4.55
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-butylcyclohexane-1-carboxylate?
The IUPAC name of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-butylcyclohexane-1-carboxylate (CID 7631330) is [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-butylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-butylcyclohexane-1-carboxylate?
The canonical SMILES for [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-butylcyclohexane-1-carboxylate is CCCCC1CCC(C(=O)OCc2nc(N)nc(Nc3ccc(C)cc3)n2)CC1.
What is the InChIKey of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-butylcyclohexane-1-carboxylate?
The InChIKey is RCESDROSXWSFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-3-4-5-16-8-10-17(11-9-16)20(28)29-14-19-25-21(23)27-22(26-19)24-18-12-6-15(2)7-13-18/h6-7,12-13,16-17H,3-5,8-11,14H2,1-2H3,(H3,23,24,25,26,27).
What are the key properties of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-butylcyclohexane-1-carboxylate?
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-butylcyclohexane-1-carboxylate has a molecular weight of 397.52 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 7631330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).