ethyl 4-amino-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]pyrimidine-5-carboxylate

C17H18N8O2S — CID 2067268

IUPACethyl 4-amino-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCc2nc(N)nc(Nc3ccccc3)n2)nc1N
InChIInChI=1S/C17H18N8O2S/c1-2-27-14(26)11-8-20-17(24-13(11)18)28-9-12-22-15(19)25-16(23-12)21-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H2,18,20,24)(H3,19,21,22,23,25)
InChIKeyRRXYXSMOOQIPTM-UHFFFAOYSA-N
MW398.45 g/mol
LogP2.04
Rot. Bonds7

About ethyl 4-amino-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]pyrimidine-5-carboxylate

ethyl 4-amino-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]pyrimidine-5-carboxylate (PubChem CID 2067268) has the molecular formula C17H18N8O2S and a molecular weight of 398.45 g/mol. Its IUPAC name is ethyl 4-amino-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]pyrimidine-5-carboxylate
PubChem CID2067268
Molecular FormulaC17H18N8O2S
Molecular Weight398.45 g/mol
Exact Mass398.13
IUPAC Nameethyl 4-amino-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCc2nc(N)nc(Nc3ccccc3)n2)nc1N
InChIInChI=1S/C17H18N8O2S/c1-2-27-14(26)11-8-20-17(24-13(11)18)28-9-12-22-15(19)25-16(23-12)21-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H2,18,20,24)(H3,19,21,22,23,25)
InChIKeyRRXYXSMOOQIPTM-UHFFFAOYSA-N
XLogP2.04
TPSA154.82 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.45
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze ethyl 4-amino-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-Amino-2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylthio]-5-pyrimidinecarboxylic acid ethyl ester
CID 1572935
4-Amino-2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylthio]-5-pyrimidinecarboxylic acid ethyl ester
CID 1628636
Ethyl 4-amino-2-[({4-amino-6-[(4-methoxyphenyl)amino]-1,3,5-triazin-2-yl}methyl)thio]pyrimidine-5-carboxylate
CID 2014390
Ethyl 4-amino-2-{[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]thio}-5-pyrimidinecarboxylate
CID 2243516
Ethyl 4-amino-2-({2-[(4-nitrophenyl)amino]-2-oxoethyl}sulfanyl)pyrimidine-5-carboxylate
CID 2810524
Ethyl 4-amino-2-({2-[(2,5-dimethylphenyl)amino]-2-oxoethyl}sulfanyl)pyrimidine-5-carboxylate
CID 3146083
Ethyl 4-[(3-fluorophenyl)amino]-2-methylthiopyrimidine-5-carboxylate
CID 762224
Ethyl 2-(methylsulfanyl)-4-(1-naphthylamino)-5-pyrimidinecarboxylate
CID 849417
4-Amino-2-[[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]thio]-5-pyrimidinecarboxylic acid ethyl ester
CID 1249064
Ethyl 4-amino-2-[(2-{[3-chloro-4-(4-morpholinyl)phenyl]amino}-2-oxoethyl)thio]-5-pyrimidinecarboxylate
CID 2237443
Ethyl 4-amino-2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpyrimidine-5-carboxylate
CID 2936580
3-[3-[(2-Anilino-5-ethoxycarbonylpyrimidin-4-yl)amino]propylcarbamothioylamino]propanoic acid
CID 162372205

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]pyrimidine-5-carboxylate (CID 2067268) is ethyl 4-amino-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCc2nc(N)nc(Nc3ccccc3)n2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]pyrimidine-5-carboxylate?
The InChIKey is RRXYXSMOOQIPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N8O2S/c1-2-27-14(26)11-8-20-17(24-13(11)18)28-9-12-22-15(19)25-16(23-12)21-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H2,18,20,24)(H3,19,21,22,23,25).
What are the key properties of ethyl 4-amino-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]pyrimidine-5-carboxylate?
ethyl 4-amino-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]pyrimidine-5-carboxylate has a molecular weight of 398.45 g/mol, XLogP of 2.04, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 2067268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).