4-O-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C20H22N6O4 — CID 7593781

IUPAC4-O-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)OCc2nc(N)nc(Nc3ccccc3)n2)c1C
InChIInChI=1S/C20H22N6O4/c1-4-29-18(28)16-11(2)15(12(3)22-16)17(27)30-10-14-24-19(21)26-20(25-14)23-13-8-6-5-7-9-13/h5-9,22H,4,10H2,1-3H3,(H3,21,23,24,25,26)
InChIKeyKFLIOVBFPABHON-UHFFFAOYSA-N
MW410.43 g/mol
LogP2.68
Rot. Bonds7

About 4-O-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

4-O-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 7593781) has the molecular formula C20H22N6O4 and a molecular weight of 410.43 g/mol. Its IUPAC name is 4-O-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID7593781
Molecular FormulaC20H22N6O4
Molecular Weight410.43 g/mol
Exact Mass410.17
IUPAC Name4-O-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)OCc2nc(N)nc(Nc3ccccc3)n2)c1C
InChIInChI=1S/C20H22N6O4/c1-4-29-18(28)16-11(2)15(12(3)22-16)17(27)30-10-14-24-19(21)26-20(25-14)23-13-8-6-5-7-9-13/h5-9,22H,4,10H2,1-3H3,(H3,21,23,24,25,26)
InChIKeyKFLIOVBFPABHON-UHFFFAOYSA-N
XLogP2.68
TPSA145.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-O-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2,4-dimethylquinoline-3-carboxylate
CID 46642179
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-methylbenzoate
CID 7778559
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-iodobenzoate
CID 28559006
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-iodobenzoate
CID 46821928
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2,6-dimethoxybenzoate
CID 8025677
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-bromobenzoate
CID 7778523
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7778835
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(4-ethoxyphenoxy)acetate
CID 7593801
ethane;ethyl 2-amino-4-anilino-6-methylpyrimidine-5-carboxylate
CID 144539371
4-O-ethyl 2-O-(naphthalen-1-ylmethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278365
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-chlorobenzoate
CID 7614620
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4,5-dichloro-1-methylpyrrole-2-carboxylate
CID 25349202

Frequently Asked Questions

What is the IUPAC name of 4-O-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 4-O-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 7593781) is 4-O-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 4-O-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 4-O-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)OCc2nc(N)nc(Nc3ccccc3)n2)c1C.
What is the InChIKey of 4-O-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is KFLIOVBFPABHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O4/c1-4-29-18(28)16-11(2)15(12(3)22-16)17(27)30-10-14-24-19(21)26-20(25-14)23-13-8-6-5-7-9-13/h5-9,22H,4,10H2,1-3H3,(H3,21,23,24,25,26).
What are the key properties of 4-O-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
4-O-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 410.43 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 7593781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).