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

C22H27N5O3 — CID 4848588

IUPAC[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-hydroxyadamantane-1-carboxylate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)C23CC4CC(CC(O)(C4)C2)C3)n1
InChIInChI=1S/C22H27N5O3/c1-13-4-2-3-5-16(13)24-20-26-17(25-19(23)27-20)11-30-18(28)21-7-14-6-15(8-21)10-22(29,9-14)12-21/h2-5,14-15,29H,6-12H2,1H3,(H3,23,24,25,26,27)
InChIKeyXZOPKFOKEHLUPQ-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.88
Rot. Bonds5

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

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-hydroxyadamantane-1-carboxylate (PubChem CID 4848588) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-hydroxyadamantane-1-carboxylate
PubChem CID4848588
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-hydroxyadamantane-1-carboxylate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)C23CC4CC(CC(O)(C4)C2)C3)n1
InChIInChI=1S/C22H27N5O3/c1-13-4-2-3-5-16(13)24-20-26-17(25-19(23)27-20)11-30-18(28)21-7-14-6-15(8-21)10-22(29,9-14)12-21/h2-5,14-15,29H,6-12H2,1H3,(H3,23,24,25,26,27)
InChIKeyXZOPKFOKEHLUPQ-UHFFFAOYSA-N
XLogP2.88
TPSA123.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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 3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-hydroxyadamantane-1-carboxylate (CID 4848588) is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-hydroxyadamantane-1-carboxylate is Cc1ccccc1Nc1nc(N)nc(COC(=O)C23CC4CC(CC(O)(C4)C2)C3)n1.
What is the InChIKey of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-hydroxyadamantane-1-carboxylate?
The InChIKey is XZOPKFOKEHLUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-13-4-2-3-5-16(13)24-20-26-17(25-19(23)27-20)11-30-18(28)21-7-14-6-15(8-21)10-22(29,9-14)12-21/h2-5,14-15,29H,6-12H2,1H3,(H3,23,24,25,26,27).
What are the key properties of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-hydroxyadamantane-1-carboxylate?
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-hydroxyadamantane-1-carboxylate has a molecular weight of 409.49 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 4848588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).