[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate

C20H25N5O2 — CID 4884550

IUPAC[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)CC2CC3CCC2C3)n1
InChIInChI=1S/C20H25N5O2/c1-12-4-2-3-5-16(12)22-20-24-17(23-19(21)25-20)11-27-18(26)10-15-9-13-6-7-14(15)8-13/h2-5,13-15H,6-11H2,1H3,(H3,21,22,23,24,25)
InChIKeyDQSLDMQPJAEKCK-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.38
Rot. Bonds6

About [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate (PubChem CID 4884550) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate.

Molecular Properties

Compound Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate
PubChem CID4884550
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)CC2CC3CCC2C3)n1
InChIInChI=1S/C20H25N5O2/c1-12-4-2-3-5-16(12)22-20-24-17(23-19(21)25-20)11-27-18(26)10-15-9-13-6-7-14(15)8-13/h2-5,13-15H,6-11H2,1H3,(H3,21,22,23,24,25)
InChIKeyDQSLDMQPJAEKCK-UHFFFAOYSA-N
XLogP3.38
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate?
The IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate (CID 4884550) is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate.
What is the SMILES notation for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate?
The canonical SMILES for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate is Cc1ccccc1Nc1nc(N)nc(COC(=O)CC2CC3CCC2C3)n1.
What is the InChIKey of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate?
The InChIKey is DQSLDMQPJAEKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-12-4-2-3-5-16(12)22-20-24-17(23-19(21)25-20)11-27-18(26)10-15-9-13-6-7-14(15)8-13/h2-5,13-15H,6-11H2,1H3,(H3,21,22,23,24,25).
What are the key properties of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate?
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate has a molecular weight of 367.45 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate is sourced from PubChem (CID 4884550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).