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

C18H20N8O3S — CID 2014390

IUPACethyl 4-amino-2-[[4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methylsulfanyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCc2nc(N)nc(Nc3ccc(OC)cc3)n2)nc1N
InChIInChI=1S/C18H20N8O3S/c1-3-29-15(27)12-8-21-18(25-14(12)19)30-9-13-23-16(20)26-17(24-13)22-10-4-6-11(28-2)7-5-10/h4-8H,3,9H2,1-2H3,(H2,19,21,25)(H3,20,22,23,24,26)
InChIKeyFMFGOZRWHQCMTO-UHFFFAOYSA-N
MW428.48 g/mol
LogP2.05
Rot. Bonds8

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

ethyl 4-amino-2-[[4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methylsulfanyl]pyrimidine-5-carboxylate (PubChem CID 2014390) has the molecular formula C18H20N8O3S and a molecular weight of 428.48 g/mol. Its IUPAC name is ethyl 4-amino-2-[[4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methylsulfanyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[[4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methylsulfanyl]pyrimidine-5-carboxylate
PubChem CID2014390
Molecular FormulaC18H20N8O3S
Molecular Weight428.48 g/mol
Exact Mass428.14
IUPAC Nameethyl 4-amino-2-[[4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methylsulfanyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCc2nc(N)nc(Nc3ccc(OC)cc3)n2)nc1N
InChIInChI=1S/C18H20N8O3S/c1-3-29-15(27)12-8-21-18(25-14(12)19)30-9-13-23-16(20)26-17(24-13)22-10-4-6-11(28-2)7-5-10/h4-8H,3,9H2,1-2H3,(H2,19,21,25)(H3,20,22,23,24,26)
InChIKeyFMFGOZRWHQCMTO-UHFFFAOYSA-N
XLogP2.05
TPSA164.05 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.48
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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

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Related Compounds

2-Methylsulfanyl-pyrimidine-5-carboxylic acid (4-methoxy-phenyl)-amide
CID 6489028
Ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-(4-methoxyanilino)pyrimidine-5-carboxylate
CID 3771443
N-(4-Methoxy-phenyl)-6-(4-methyl-pyrimidin-2-ylsulfanylmethyl)-[1,3,5]triazine-2,4-diamine
CID 1090234
4-(4-(2-aminopyridin-4-yloxy)-3-fluorophenylamino)-N-(2,4-difluorophenyl)-2-(methylthio)pyrimidine-5-carboxamide
CID 16221868
N-(3,4-dimethoxyphenyl)-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide
CID 142592649
Ethyl 4-amino-2-({[(3,5-dimethoxyphenyl)carbamoyl]methyl}sulfanyl)pyrimidine-5-carboxylate
CID 655566
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
2-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-(4-methoxyanilino)pyrimidine-5-carboxamide
CID 56666238
N-(4-ethoxyphenyl)-4-methyl-2-(methylthio)pyrimidine-5-carboxamide
CID 20913550
4-N,4-N-diethyl-2-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidine-2,4-diamine
CID 142745798
2-[(4-Acetylamino-3-methoxy-phenylcarbamoyl)-methylsulfanyl]-4-amino-pyrimidine-5-carboxylic acid ethyl ester
CID 649250

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[[4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methylsulfanyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[[4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methylsulfanyl]pyrimidine-5-carboxylate (CID 2014390) is ethyl 4-amino-2-[[4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methylsulfanyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[[4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methylsulfanyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[[4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methylsulfanyl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCc2nc(N)nc(Nc3ccc(OC)cc3)n2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[[4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methylsulfanyl]pyrimidine-5-carboxylate?
The InChIKey is FMFGOZRWHQCMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8O3S/c1-3-29-15(27)12-8-21-18(25-14(12)19)30-9-13-23-16(20)26-17(24-13)22-10-4-6-11(28-2)7-5-10/h4-8H,3,9H2,1-2H3,(H2,19,21,25)(H3,20,22,23,24,26).
What are the key properties of ethyl 4-amino-2-[[4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methylsulfanyl]pyrimidine-5-carboxylate?
ethyl 4-amino-2-[[4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methylsulfanyl]pyrimidine-5-carboxylate has a molecular weight of 428.48 g/mol, XLogP of 2.05, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[[4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methylsulfanyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 2014390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).