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

C20H25N5O2 — CID 11909640

IUPAC[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESCc1ccc(Nc2nc(N)nc(COC(=O)C[C@H]3C[C@H]4CC[C@@H]3C4)n2)cc1
InChIInChI=1S/C20H25N5O2/c1-12-2-6-16(7-3-12)22-20-24-17(23-19(21)25-20)11-27-18(26)10-15-9-13-4-5-14(15)8-13/h2-3,6-7,13-15H,4-5,8-11H2,1H3,(H3,21,22,23,24,25)/t13-,14+,15+/m0/s1
InChIKeyUXPNVGGOZCFWAO-RRFJBIMHSA-N
MW367.45 g/mol
LogP3.38
Rot. Bonds6

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

[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate (PubChem CID 11909640) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate.

Molecular Properties

Compound Name[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
PubChem CID11909640
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESCc1ccc(Nc2nc(N)nc(COC(=O)C[C@H]3C[C@H]4CC[C@@H]3C4)n2)cc1
InChIInChI=1S/C20H25N5O2/c1-12-2-6-16(7-3-12)22-20-24-17(23-19(21)25-20)11-27-18(26)10-15-9-13-4-5-14(15)8-13/h2-3,6-7,13-15H,4-5,8-11H2,1H3,(H3,21,22,23,24,25)/t13-,14+,15+/m0/s1
InChIKeyUXPNVGGOZCFWAO-RRFJBIMHSA-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

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

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Related Compounds

(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11923520
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl bicyclo[2.2.1]heptane-2-carboxylate
CID 55449566
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-(4-methoxyphenoxy)butanoate
CID 7631826
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-butylcyclohexane-1-carboxylate
CID 7631330
[4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxymethyl]phenyl]methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 23850335
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-benzamidopropanoate
CID 22108401
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-chlorobenzoate
CID 7614620
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2,6-dimethoxybenzoate
CID 8025677
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(4-methylphenyl)acetamide
CID 7733743
2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methoxy]benzamide
CID 7614398
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-chloro-2-hydroxybenzoate
CID 7631431
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-(4-chlorophenoxy)propanoate
CID 25356785

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The IUPAC name of [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) is [4-amino-6-(4-methylanilino)-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-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The canonical SMILES for [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate is Cc1ccc(Nc2nc(N)nc(COC(=O)C[C@H]3C[C@H]4CC[C@@H]3C4)n2)cc1.
What is the InChIKey of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The InChIKey is UXPNVGGOZCFWAO-RRFJBIMHSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-12-2-6-16(7-3-12)22-20-24-17(23-19(21)25-20)11-27-18(26)10-15-9-13-4-5-14(15)8-13/h2-3,6-7,13-15H,4-5,8-11H2,1H3,(H3,21,22,23,24,25)/t13-,14+,15+/m0/s1.
What are the key properties of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-[(1R,2R,4S)-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-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate is sourced from PubChem (CID 11909640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).