4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-N-cyclopropyl-2-methylsulfanylpyrimidine-5-carboxamide;ethane;methanol

C19H31N5O2S2 — CID 155709591

IUPAC4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-N-cyclopropyl-2-methylsulfanylpyrimidine-5-carboxamide;ethane;methanol
SMILESCC.CO.CSc1ncc(C(=O)NC2CC2)c(Nc2nc(C(C)(C)C)cs2)n1
InChIInChI=1S/C16H21N5OS2.C2H6.CH4O/c1-16(2,3)11-8-24-15(19-11)21-12-10(7-17-14(20-12)23-4)13(22)18-9-5-6-9;2*1-2/h7-9H,5-6H2,1-4H3,(H,18,22)(H,17,19,20,21);1-2H3;2H,1H3
InChIKeyXLGUJUJLRLDCJE-UHFFFAOYSA-N
MW425.62 g/mol
LogP4.22
Rot. Bonds5

About 4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-N-cyclopropyl-2-methylsulfanylpyrimidine-5-carboxamide;ethane;methanol

4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-N-cyclopropyl-2-methylsulfanylpyrimidine-5-carboxamide;ethane;methanol (PubChem CID 155709591) has the molecular formula C19H31N5O2S2 and a molecular weight of 425.62 g/mol. Its IUPAC name is 4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-N-cyclopropyl-2-methylsulfanylpyrimidine-5-carboxamide;ethane;methanol.

Molecular Properties

Compound Name4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-N-cyclopropyl-2-methylsulfanylpyrimidine-5-carboxamide;ethane;methanol
PubChem CID155709591
Molecular FormulaC19H31N5O2S2
Molecular Weight425.62 g/mol
Exact Mass425.19
IUPAC Name4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-N-cyclopropyl-2-methylsulfanylpyrimidine-5-carboxamide;ethane;methanol
SMILESCC.CO.CSc1ncc(C(=O)NC2CC2)c(Nc2nc(C(C)(C)C)cs2)n1
InChIInChI=1S/C16H21N5OS2.C2H6.CH4O/c1-16(2,3)11-8-24-15(19-11)21-12-10(7-17-14(20-12)23-4)13(22)18-9-5-6-9;2*1-2/h7-9H,5-6H2,1-4H3,(H,18,22)(H,17,19,20,21);1-2H3;2H,1H3
InChIKeyXLGUJUJLRLDCJE-UHFFFAOYSA-N
XLogP4.22
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.62
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-N-cyclopropyl-2-methylsulfanylpyrimidine-5-carboxamide;ethane;methanol?
The IUPAC name of 4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-N-cyclopropyl-2-methylsulfanylpyrimidine-5-carboxamide;ethane;methanol (CID 155709591) is 4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-N-cyclopropyl-2-methylsulfanylpyrimidine-5-carboxamide;ethane;methanol.
What is the SMILES notation for 4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-N-cyclopropyl-2-methylsulfanylpyrimidine-5-carboxamide;ethane;methanol?
The canonical SMILES for 4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-N-cyclopropyl-2-methylsulfanylpyrimidine-5-carboxamide;ethane;methanol is CC.CO.CSc1ncc(C(=O)NC2CC2)c(Nc2nc(C(C)(C)C)cs2)n1.
What is the InChIKey of 4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-N-cyclopropyl-2-methylsulfanylpyrimidine-5-carboxamide;ethane;methanol?
The InChIKey is XLGUJUJLRLDCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS2.C2H6.CH4O/c1-16(2,3)11-8-24-15(19-11)21-12-10(7-17-14(20-12)23-4)13(22)18-9-5-6-9;2*1-2/h7-9H,5-6H2,1-4H3,(H,18,22)(H,17,19,20,21);1-2H3;2H,1H3.
What are the key properties of 4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-N-cyclopropyl-2-methylsulfanylpyrimidine-5-carboxamide;ethane;methanol?
4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-N-cyclopropyl-2-methylsulfanylpyrimidine-5-carboxamide;ethane;methanol has a molecular weight of 425.62 g/mol, XLogP of 4.22, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-N-cyclopropyl-2-methylsulfanylpyrimidine-5-carboxamide;ethane;methanol is sourced from PubChem (CID 155709591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).