4-ethyl-2-methylsulfanyl-N-(4-phenylbutan-2-yl)pyrimidine-5-carboxamide

C18H23N3OS — CID 20913799

IUPAC4-ethyl-2-methylsulfanyl-N-(4-phenylbutan-2-yl)pyrimidine-5-carboxamide
SMILESCCc1nc(SC)ncc1C(=O)NC(C)CCc1ccccc1
InChIInChI=1S/C18H23N3OS/c1-4-16-15(12-19-18(21-16)23-3)17(22)20-13(2)10-11-14-8-6-5-7-9-14/h5-9,12-13H,4,10-11H2,1-3H3,(H,20,22)
InChIKeyIZFPASLLZPYFAL-UHFFFAOYSA-N
MW329.47 g/mol
LogP3.51
Rot. Bonds7

About 4-ethyl-2-methylsulfanyl-N-(4-phenylbutan-2-yl)pyrimidine-5-carboxamide

4-ethyl-2-methylsulfanyl-N-(4-phenylbutan-2-yl)pyrimidine-5-carboxamide (PubChem CID 20913799) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is 4-ethyl-2-methylsulfanyl-N-(4-phenylbutan-2-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-ethyl-2-methylsulfanyl-N-(4-phenylbutan-2-yl)pyrimidine-5-carboxamide
PubChem CID20913799
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name4-ethyl-2-methylsulfanyl-N-(4-phenylbutan-2-yl)pyrimidine-5-carboxamide
SMILESCCc1nc(SC)ncc1C(=O)NC(C)CCc1ccccc1
InChIInChI=1S/C18H23N3OS/c1-4-16-15(12-19-18(21-16)23-3)17(22)20-13(2)10-11-14-8-6-5-7-9-14/h5-9,12-13H,4,10-11H2,1-3H3,(H,20,22)
InChIKeyIZFPASLLZPYFAL-UHFFFAOYSA-N
XLogP3.51
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylsulfanyl-N-(4-phenylbutan-2-yl)pyridine-3-carboxamide
CID 4877259
4-methyl-N-(4-phenylbutan-2-yl)-2-propan-2-ylpyrimidine-5-carboxamide
CID 53034177
6-amino-N-(4-phenylbutan-2-yl)pyridine-3-carboxamide
CID 62072779
5-(4-ethylphenyl)-N-(4-phenylbutan-2-yl)-1H-pyrazole-4-carboxamide
CID 71824394
5-(4-ethylphenyl)-N-[(2S)-4-phenylbutan-2-yl]-1H-pyrazole-4-carboxamide
CID 95795191
5,6-dichloro-N-[(2S)-4-phenylbutan-2-yl]pyridine-3-carboxamide
CID 7987043
2-methyl-N-[(2R)-4-phenylbutan-2-yl]quinoline-4-carboxamide
CID 7032720
5-bromo-2-ethoxy-N-(4-phenylbutan-2-yl)benzamide
CID 2947744
2-chloro-4,5-difluoro-N-(4-phenylbutan-2-yl)benzamide
CID 3527786
2,3-dimethyl-5-oxo-N-(4-phenylbutan-2-yl)-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 17248437
3-methyl-5-oxo-N-[(2R)-4-phenylbutan-2-yl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 51564201
N-(4-phenylbutan-2-yl)pyridine-4-carboxamide
CID 3246771

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-methylsulfanyl-N-(4-phenylbutan-2-yl)pyrimidine-5-carboxamide?
The IUPAC name of 4-ethyl-2-methylsulfanyl-N-(4-phenylbutan-2-yl)pyrimidine-5-carboxamide (CID 20913799) is 4-ethyl-2-methylsulfanyl-N-(4-phenylbutan-2-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-ethyl-2-methylsulfanyl-N-(4-phenylbutan-2-yl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-ethyl-2-methylsulfanyl-N-(4-phenylbutan-2-yl)pyrimidine-5-carboxamide is CCc1nc(SC)ncc1C(=O)NC(C)CCc1ccccc1.
What is the InChIKey of 4-ethyl-2-methylsulfanyl-N-(4-phenylbutan-2-yl)pyrimidine-5-carboxamide?
The InChIKey is IZFPASLLZPYFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-4-16-15(12-19-18(21-16)23-3)17(22)20-13(2)10-11-14-8-6-5-7-9-14/h5-9,12-13H,4,10-11H2,1-3H3,(H,20,22).
What are the key properties of 4-ethyl-2-methylsulfanyl-N-(4-phenylbutan-2-yl)pyrimidine-5-carboxamide?
4-ethyl-2-methylsulfanyl-N-(4-phenylbutan-2-yl)pyrimidine-5-carboxamide has a molecular weight of 329.47 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-methylsulfanyl-N-(4-phenylbutan-2-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 20913799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).