ethyl 4-amino-2-[2-[(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

C17H18N6O4S2 — CID 45106586

IUPACethyl 4-amino-2-[2-[(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)Nn2c(C)nc3sc(C)cc3c2=O)nc1N
InChIInChI=1S/C17H18N6O4S2/c1-4-27-16(26)11-6-19-17(21-13(11)18)28-7-12(24)22-23-9(3)20-14-10(15(23)25)5-8(2)29-14/h5-6H,4,7H2,1-3H3,(H,22,24)(H2,18,19,21)
InChIKeyCHEUVSDHJJHBRC-UHFFFAOYSA-N
MW434.50 g/mol
LogP1.49
Rot. Bonds6

About ethyl 4-amino-2-[2-[(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[2-[(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 45106586) has the molecular formula C17H18N6O4S2 and a molecular weight of 434.50 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-[(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-[(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
PubChem CID45106586
Molecular FormulaC17H18N6O4S2
Molecular Weight434.50 g/mol
Exact Mass434.08
IUPAC Nameethyl 4-amino-2-[2-[(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)Nn2c(C)nc3sc(C)cc3c2=O)nc1N
InChIInChI=1S/C17H18N6O4S2/c1-4-27-16(26)11-6-19-17(21-13(11)18)28-7-12(24)22-23-9(3)20-14-10(15(23)25)5-8(2)29-14/h5-6H,4,7H2,1-3H3,(H,22,24)(H2,18,19,21)
InChIKeyCHEUVSDHJJHBRC-UHFFFAOYSA-N
XLogP1.49
TPSA142.09 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[2-[(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[2-[(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (CID 45106586) is ethyl 4-amino-2-[2-[(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[2-[(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[2-[(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)Nn2c(C)nc3sc(C)cc3c2=O)nc1N.
What is the InChIKey of ethyl 4-amino-2-[2-[(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is CHEUVSDHJJHBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O4S2/c1-4-27-16(26)11-6-19-17(21-13(11)18)28-7-12(24)22-23-9(3)20-14-10(15(23)25)5-8(2)29-14/h5-6H,4,7H2,1-3H3,(H,22,24)(H2,18,19,21).
What are the key properties of ethyl 4-amino-2-[2-[(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[2-[(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 434.50 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[2-[(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 45106586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).