4-[(4-tert-butyl-5-chloro-1,3-thiazol-2-yl)amino]-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide

C16H22ClN5OS2 — CID 155709172

IUPAC4-[(4-tert-butyl-5-chloro-1,3-thiazol-2-yl)amino]-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide
SMILESCSc1ncc(C(=O)NC(C)C)c(Nc2nc(C(C)(C)C)c(Cl)s2)n1
InChIInChI=1S/C16H22ClN5OS2/c1-8(2)19-13(23)9-7-18-14(24-6)21-12(9)22-15-20-10(11(17)25-15)16(3,4)5/h7-8H,1-6H3,(H,19,23)(H,18,20,21,22)
InChIKeyKTQQAYBVZUNXEZ-UHFFFAOYSA-N
MW399.97 g/mol
LogP4.49
Rot. Bonds5

About 4-[(4-tert-butyl-5-chloro-1,3-thiazol-2-yl)amino]-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide

4-[(4-tert-butyl-5-chloro-1,3-thiazol-2-yl)amino]-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 155709172) has the molecular formula C16H22ClN5OS2 and a molecular weight of 399.97 g/mol. Its IUPAC name is 4-[(4-tert-butyl-5-chloro-1,3-thiazol-2-yl)amino]-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(4-tert-butyl-5-chloro-1,3-thiazol-2-yl)amino]-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide
PubChem CID155709172
Molecular FormulaC16H22ClN5OS2
Molecular Weight399.97 g/mol
Exact Mass399.10
IUPAC Name4-[(4-tert-butyl-5-chloro-1,3-thiazol-2-yl)amino]-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide
SMILESCSc1ncc(C(=O)NC(C)C)c(Nc2nc(C(C)(C)C)c(Cl)s2)n1
InChIInChI=1S/C16H22ClN5OS2/c1-8(2)19-13(23)9-7-18-14(24-6)21-12(9)22-15-20-10(11(17)25-15)16(3,4)5/h7-8H,1-6H3,(H,19,23)(H,18,20,21,22)
InChIKeyKTQQAYBVZUNXEZ-UHFFFAOYSA-N
XLogP4.49
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.97
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(ethylamino)-N-(2-{2-[(methylthio)methyl]-1,3-thiazol-4-yl}ethyl)-5-pyrimidinecarboxamide
CID 72931734
4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
CID 155709490
1-(4-Tert-butyl-5-chloro-1,3-thiazol-2-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 155191043
4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-N-cyclopropyl-2-methylsulfanylpyrimidine-5-carboxamide;ethane;methanol
CID 155709591
4-chloro-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfanylpyrimidine-5-carboxamide
CID 18858811
2-(methylthio)-N-(2-{2-[(methylthio)methyl]-1,3-thiazol-4-yl}ethyl)pyrimidine-5-carboxamide
CID 91773816
N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-2-(methylthio)pyrimidine-5-carboxamide
CID 91773947
N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-(methylthio)pyrimidine-5-carboxamide
CID 91788327
N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(methylthio)pyrimidine-5-carboxamide
CID 118761604
2-(Ethylamino)-N-[2-(4-isopropyl-1,3-thiazol-2-YL)ethyl]pyrimidine-5-carboxamide
CID 118793336
4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-N-cyclopropyl-2-methylsulfanylpyrimidine-5-carboxamide
CID 155709592

Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butyl-5-chloro-1,3-thiazol-2-yl)amino]-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide?
The IUPAC name of 4-[(4-tert-butyl-5-chloro-1,3-thiazol-2-yl)amino]-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide (CID 155709172) is 4-[(4-tert-butyl-5-chloro-1,3-thiazol-2-yl)amino]-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(4-tert-butyl-5-chloro-1,3-thiazol-2-yl)amino]-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide?
The canonical SMILES for 4-[(4-tert-butyl-5-chloro-1,3-thiazol-2-yl)amino]-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide is CSc1ncc(C(=O)NC(C)C)c(Nc2nc(C(C)(C)C)c(Cl)s2)n1.
What is the InChIKey of 4-[(4-tert-butyl-5-chloro-1,3-thiazol-2-yl)amino]-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide?
The InChIKey is KTQQAYBVZUNXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5OS2/c1-8(2)19-13(23)9-7-18-14(24-6)21-12(9)22-15-20-10(11(17)25-15)16(3,4)5/h7-8H,1-6H3,(H,19,23)(H,18,20,21,22).
What are the key properties of 4-[(4-tert-butyl-5-chloro-1,3-thiazol-2-yl)amino]-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide?
4-[(4-tert-butyl-5-chloro-1,3-thiazol-2-yl)amino]-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 399.97 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butyl-5-chloro-1,3-thiazol-2-yl)amino]-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 155709172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).