ethyl 4-amino-2-[2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

C16H21N5O3S2 — CID 3186700

IUPACethyl 4-amino-2-[2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)Nc2nc(C(C)(C)C)cs2)nc1N
InChIInChI=1S/C16H21N5O3S2/c1-5-24-13(23)9-6-18-14(21-12(9)17)26-8-11(22)20-15-19-10(7-25-15)16(2,3)4/h6-7H,5,8H2,1-4H3,(H2,17,18,21)(H,19,20,22)
InChIKeyRCCWCMBNMHQUKB-UHFFFAOYSA-N
MW395.51 g/mol
LogP2.72
Rot. Bonds6

About ethyl 4-amino-2-[2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 3186700) has the molecular formula C16H21N5O3S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
PubChem CID3186700
Molecular FormulaC16H21N5O3S2
Molecular Weight395.51 g/mol
Exact Mass395.11
IUPAC Nameethyl 4-amino-2-[2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)Nc2nc(C(C)(C)C)cs2)nc1N
InChIInChI=1S/C16H21N5O3S2/c1-5-24-13(23)9-6-18-14(21-12(9)17)26-8-11(22)20-15-19-10(7-25-15)16(2,3)4/h6-7H,5,8H2,1-4H3,(H2,17,18,21)(H,19,20,22)
InChIKeyRCCWCMBNMHQUKB-UHFFFAOYSA-N
XLogP2.72
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (CID 3186700) is ethyl 4-amino-2-[2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)Nc2nc(C(C)(C)C)cs2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is RCCWCMBNMHQUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3S2/c1-5-24-13(23)9-6-18-14(21-12(9)17)26-8-11(22)20-15-19-10(7-25-15)16(2,3)4/h6-7H,5,8H2,1-4H3,(H2,17,18,21)(H,19,20,22).
What are the key properties of ethyl 4-amino-2-[2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 395.51 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 3186700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).