(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate

C13H19N5O2 — CID 11923520

IUPAC(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESNc1nc(N)nc(COC(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)n1
InChIInChI=1S/C13H19N5O2/c14-12-16-10(17-13(15)18-12)6-20-11(19)5-9-4-7-1-2-8(9)3-7/h7-9H,1-6H2,(H4,14,15,16,17,18)/t7-,8+,9+/m0/s1
InChIKeyJRTRZGIUZRLETQ-DJLDLDEBSA-N
MW277.33 g/mol
LogP0.91
Rot. Bonds4

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

(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate (PubChem CID 11923520) has the molecular formula C13H19N5O2 and a molecular weight of 277.33 g/mol. Its IUPAC name is (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate.

Molecular Properties

Compound Name(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
PubChem CID11923520
Molecular FormulaC13H19N5O2
Molecular Weight277.33 g/mol
Exact Mass277.15
IUPAC Name(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESNc1nc(N)nc(COC(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)n1
InChIInChI=1S/C13H19N5O2/c14-12-16-10(17-13(15)18-12)6-20-11(19)5-9-4-7-1-2-8(9)3-7/h7-9H,1-6H2,(H4,14,15,16,17,18)/t7-,8+,9+/m0/s1
InChIKeyJRTRZGIUZRLETQ-DJLDLDEBSA-N
XLogP0.91
TPSA117.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11909640
[4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxymethyl]phenyl]methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 23850335
ethyl 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 10655027
(4-aminopyrimidin-5-yl)methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 71913282
propyl 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 43389559
7H-purin-8-ylmethyl 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 119039946
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21174582
(5-phenyl-1,2-oxazol-3-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11937894
(1-propyltetrazol-5-yl)methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 55397357
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21174409
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11930640
dimethyl 5-amino-3-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 11932822

Frequently Asked Questions

What is the IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate (CID 11923520) is (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate.
What is the SMILES notation for (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The canonical SMILES for (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate is Nc1nc(N)nc(COC(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)n1.
What is the InChIKey of (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The InChIKey is JRTRZGIUZRLETQ-DJLDLDEBSA-N. The full InChI is InChI=1S/C13H19N5O2/c14-12-16-10(17-13(15)18-12)6-20-11(19)5-9-4-7-1-2-8(9)3-7/h7-9H,1-6H2,(H4,14,15,16,17,18)/t7-,8+,9+/m0/s1.
What are the key properties of (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate has a molecular weight of 277.33 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate is sourced from PubChem (CID 11923520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).