2-tert-butyl-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-oxo-1H-pyrimidine-5-carboxamide

C16H22N4O2S — CID 70729016

IUPAC2-tert-butyl-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCc1ncsc1CCN(C)C(=O)c1cnc(C(C)(C)C)[nH]c1=O
InChIInChI=1S/C16H22N4O2S/c1-10-12(23-9-18-10)6-7-20(5)14(22)11-8-17-15(16(2,3)4)19-13(11)21/h8-9H,6-7H2,1-5H3,(H,17,19,21)
InChIKeyMAOLWCPXRTUGBY-UHFFFAOYSA-N
MW334.45 g/mol
LogP2.15
Rot. Bonds4

About 2-tert-butyl-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-oxo-1H-pyrimidine-5-carboxamide

2-tert-butyl-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 70729016) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is 2-tert-butyl-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID70729016
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name2-tert-butyl-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCc1ncsc1CCN(C)C(=O)c1cnc(C(C)(C)C)[nH]c1=O
InChIInChI=1S/C16H22N4O2S/c1-10-12(23-9-18-10)6-7-20(5)14(22)11-8-17-15(16(2,3)4)19-13(11)21/h8-9H,6-7H2,1-5H3,(H,17,19,21)
InChIKeyMAOLWCPXRTUGBY-UHFFFAOYSA-N
XLogP2.15
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2-tert-butyl-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-oxo-1H-pyrimidine-5-carboxamide (CID 70729016) is 2-tert-butyl-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2-tert-butyl-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-oxo-1H-pyrimidine-5-carboxamide is Cc1ncsc1CCN(C)C(=O)c1cnc(C(C)(C)C)[nH]c1=O.
What is the InChIKey of 2-tert-butyl-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is MAOLWCPXRTUGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-10-12(23-9-18-10)6-7-20(5)14(22)11-8-17-15(16(2,3)4)19-13(11)21/h8-9H,6-7H2,1-5H3,(H,17,19,21).
What are the key properties of 2-tert-butyl-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-oxo-1H-pyrimidine-5-carboxamide?
2-tert-butyl-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 334.45 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 70729016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).