N-[2-(tert-butylamino)-2-oxoethyl]-N,4-dimethyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide

C17H28N4O2S — CID 78848024

IUPACN-[2-(tert-butylamino)-2-oxoethyl]-N,4-dimethyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
SMILESCSc1nc(C(C)C)nc(C)c1C(=O)N(C)CC(=O)NC(C)(C)C
InChIInChI=1S/C17H28N4O2S/c1-10(2)14-18-11(3)13(15(19-14)24-8)16(23)21(7)9-12(22)20-17(4,5)6/h10H,9H2,1-8H3,(H,20,22)
InChIKeyXQTLYSJHFQJKMT-UHFFFAOYSA-N
MW352.50 g/mol
LogP2.62
Rot. Bonds5

About N-[2-(tert-butylamino)-2-oxoethyl]-N,4-dimethyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide

N-[2-(tert-butylamino)-2-oxoethyl]-N,4-dimethyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 78848024) has the molecular formula C17H28N4O2S and a molecular weight of 352.50 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-2-oxoethyl]-N,4-dimethyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-2-oxoethyl]-N,4-dimethyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
PubChem CID78848024
Molecular FormulaC17H28N4O2S
Molecular Weight352.50 g/mol
Exact Mass352.19
IUPAC NameN-[2-(tert-butylamino)-2-oxoethyl]-N,4-dimethyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
SMILESCSc1nc(C(C)C)nc(C)c1C(=O)N(C)CC(=O)NC(C)(C)C
InChIInChI=1S/C17H28N4O2S/c1-10(2)14-18-11(3)13(15(19-14)24-8)16(23)21(7)9-12(22)20-17(4,5)6/h10H,9H2,1-8H3,(H,20,22)
InChIKeyXQTLYSJHFQJKMT-UHFFFAOYSA-N
XLogP2.62
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-2-oxoethyl]-N,4-dimethyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide?
The IUPAC name of N-[2-(tert-butylamino)-2-oxoethyl]-N,4-dimethyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide (CID 78848024) is N-[2-(tert-butylamino)-2-oxoethyl]-N,4-dimethyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-(tert-butylamino)-2-oxoethyl]-N,4-dimethyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide?
The canonical SMILES for N-[2-(tert-butylamino)-2-oxoethyl]-N,4-dimethyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide is CSc1nc(C(C)C)nc(C)c1C(=O)N(C)CC(=O)NC(C)(C)C.
What is the InChIKey of N-[2-(tert-butylamino)-2-oxoethyl]-N,4-dimethyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide?
The InChIKey is XQTLYSJHFQJKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2S/c1-10(2)14-18-11(3)13(15(19-14)24-8)16(23)21(7)9-12(22)20-17(4,5)6/h10H,9H2,1-8H3,(H,20,22).
What are the key properties of N-[2-(tert-butylamino)-2-oxoethyl]-N,4-dimethyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide?
N-[2-(tert-butylamino)-2-oxoethyl]-N,4-dimethyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 352.50 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-2-oxoethyl]-N,4-dimethyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 78848024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).