[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl 5-amino-2,4-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

C19H17ClN8O2S — CID 24650238

IUPAC[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl 5-amino-2,4-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1nc(C)c2c(N)c(C(=O)OCc3nc(N)nc(Nc4ccc(Cl)cc4)n3)sc2n1
InChIInChI=1S/C19H17ClN8O2S/c1-8-13-14(21)15(31-16(13)24-9(2)23-8)17(29)30-7-12-26-18(22)28-19(27-12)25-11-5-3-10(20)4-6-11/h3-6H,7,21H2,1-2H3,(H3,22,25,26,27,28)
InChIKeyVWRPQPLOKQJBNB-UHFFFAOYSA-N
MW456.92 g/mol
LogP3.41
Rot. Bonds5

About [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl 5-amino-2,4-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl 5-amino-2,4-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 24650238) has the molecular formula C19H17ClN8O2S and a molecular weight of 456.92 g/mol. Its IUPAC name is [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl 5-amino-2,4-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl 5-amino-2,4-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID24650238
Molecular FormulaC19H17ClN8O2S
Molecular Weight456.92 g/mol
Exact Mass456.09
IUPAC Name[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl 5-amino-2,4-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1nc(C)c2c(N)c(C(=O)OCc3nc(N)nc(Nc4ccc(Cl)cc4)n3)sc2n1
InChIInChI=1S/C19H17ClN8O2S/c1-8-13-14(21)15(31-16(13)24-9(2)23-8)17(29)30-7-12-26-18(22)28-19(27-12)25-11-5-3-10(20)4-6-11/h3-6H,7,21H2,1-2H3,(H3,22,25,26,27,28)
InChIKeyVWRPQPLOKQJBNB-UHFFFAOYSA-N
XLogP3.41
TPSA154.82 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.92
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl 5-amino-2,4-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl 5-amino-2,4-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (CID 24650238) is [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl 5-amino-2,4-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl 5-amino-2,4-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl 5-amino-2,4-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is Cc1nc(C)c2c(N)c(C(=O)OCc3nc(N)nc(Nc4ccc(Cl)cc4)n3)sc2n1.
What is the InChIKey of [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl 5-amino-2,4-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is VWRPQPLOKQJBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN8O2S/c1-8-13-14(21)15(31-16(13)24-9(2)23-8)17(29)30-7-12-26-18(22)28-19(27-12)25-11-5-3-10(20)4-6-11/h3-6H,7,21H2,1-2H3,(H3,22,25,26,27,28).
What are the key properties of [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl 5-amino-2,4-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl 5-amino-2,4-dimethylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 456.92 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl 5-amino-2,4-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 24650238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).