(4,6-dimethoxy-1,3,5-triazin-2-yl) adamantane-1-carboxylate

C16H21N3O4 — CID 175927527

IUPAC(4,6-dimethoxy-1,3,5-triazin-2-yl) adamantane-1-carboxylate
SMILESCOc1nc(OC)nc(OC(=O)C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C16H21N3O4/c1-21-13-17-14(22-2)19-15(18-13)23-12(20)16-6-9-3-10(7-16)5-11(4-9)8-16/h9-11H,3-8H2,1-2H3
InChIKeyRRDFDLMZSVNQOE-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.01
Rot. Bonds4

About (4,6-dimethoxy-1,3,5-triazin-2-yl) adamantane-1-carboxylate

(4,6-dimethoxy-1,3,5-triazin-2-yl) adamantane-1-carboxylate (PubChem CID 175927527) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is (4,6-dimethoxy-1,3,5-triazin-2-yl) adamantane-1-carboxylate.

Molecular Properties

Compound Name(4,6-dimethoxy-1,3,5-triazin-2-yl) adamantane-1-carboxylate
PubChem CID175927527
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name(4,6-dimethoxy-1,3,5-triazin-2-yl) adamantane-1-carboxylate
SMILESCOc1nc(OC)nc(OC(=O)C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C16H21N3O4/c1-21-13-17-14(22-2)19-15(18-13)23-12(20)16-6-9-3-10(7-16)5-11(4-9)8-16/h9-11H,3-8H2,1-2H3
InChIKeyRRDFDLMZSVNQOE-UHFFFAOYSA-N
XLogP2.01
TPSA83.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-methoxy-4,6-dimethylpyrimidin-5-yl)adamantane-1-carboxamide
CID 122302713
(2-chlorophenyl) adamantane-1-carboxylate
CID 584866
methyl (3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carboxylate
CID 102239853
1-adamantyl-[4,6-bis(adamantane-1-carbonyl)-1,3,5-triazin-2-yl]methanone
CID 171722603
(4,6-dimethoxy-1,3,5-triazin-2-yl) acetate
CID 58220548
N-(2-methoxypyrimidin-5-yl)adamantane-1-carboxamide
CID 122301516
(4-acetamidophenyl) adamantane-1-carboxylate
CID 51152656
[4-(2,4-dimethylpentan-3-yl)phenyl] adamantane-1-carboxylate
CID 129035738
(2,3-dihydroxyphenyl) adamantane-1-carboxylate
CID 123805811
[2-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3-pyridinyl] adamantane-1-carboxylate
CID 71671809
(6-methyl-3-pyridinyl) adamantane-1-carboxylate;hydrate;hydrochloride
CID 2829061
[4-(adamantane-1-carbonyloxy)-1,4-dimethylcyclohexyl] adamantane-1-carboxylate
CID 118563493

Frequently Asked Questions

What is the IUPAC name of (4,6-dimethoxy-1,3,5-triazin-2-yl) adamantane-1-carboxylate?
The IUPAC name of (4,6-dimethoxy-1,3,5-triazin-2-yl) adamantane-1-carboxylate (CID 175927527) is (4,6-dimethoxy-1,3,5-triazin-2-yl) adamantane-1-carboxylate.
What is the SMILES notation for (4,6-dimethoxy-1,3,5-triazin-2-yl) adamantane-1-carboxylate?
The canonical SMILES for (4,6-dimethoxy-1,3,5-triazin-2-yl) adamantane-1-carboxylate is COc1nc(OC)nc(OC(=O)C23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of (4,6-dimethoxy-1,3,5-triazin-2-yl) adamantane-1-carboxylate?
The InChIKey is RRDFDLMZSVNQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-21-13-17-14(22-2)19-15(18-13)23-12(20)16-6-9-3-10(7-16)5-11(4-9)8-16/h9-11H,3-8H2,1-2H3.
What are the key properties of (4,6-dimethoxy-1,3,5-triazin-2-yl) adamantane-1-carboxylate?
(4,6-dimethoxy-1,3,5-triazin-2-yl) adamantane-1-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dimethoxy-1,3,5-triazin-2-yl) adamantane-1-carboxylate is sourced from PubChem (CID 175927527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).