N-(2-ethyl-6-methylphenyl)-2-methylsulfanyl-4-phenylpyrimidine-5-carboxamide

C21H21N3OS — CID 20913659

IUPACN-(2-ethyl-6-methylphenyl)-2-methylsulfanyl-4-phenylpyrimidine-5-carboxamide
SMILESCCc1cccc(C)c1NC(=O)c1cnc(SC)nc1-c1ccccc1
InChIInChI=1S/C21H21N3OS/c1-4-15-12-8-9-14(2)18(15)23-20(25)17-13-22-21(26-3)24-19(17)16-10-6-5-7-11-16/h5-13H,4H2,1-3H3,(H,23,25)
InChIKeyHJFMBUUTCKDXMI-UHFFFAOYSA-N
MW363.49 g/mol
LogP4.99
Rot. Bonds5

About N-(2-ethyl-6-methylphenyl)-2-methylsulfanyl-4-phenylpyrimidine-5-carboxamide

N-(2-ethyl-6-methylphenyl)-2-methylsulfanyl-4-phenylpyrimidine-5-carboxamide (PubChem CID 20913659) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is N-(2-ethyl-6-methylphenyl)-2-methylsulfanyl-4-phenylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-ethyl-6-methylphenyl)-2-methylsulfanyl-4-phenylpyrimidine-5-carboxamide
PubChem CID20913659
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC NameN-(2-ethyl-6-methylphenyl)-2-methylsulfanyl-4-phenylpyrimidine-5-carboxamide
SMILESCCc1cccc(C)c1NC(=O)c1cnc(SC)nc1-c1ccccc1
InChIInChI=1S/C21H21N3OS/c1-4-15-12-8-9-14(2)18(15)23-20(25)17-13-22-21(26-3)24-19(17)16-10-6-5-7-11-16/h5-13H,4H2,1-3H3,(H,23,25)
InChIKeyHJFMBUUTCKDXMI-UHFFFAOYSA-N
XLogP4.99
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-ethyl-6-methylphenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 20913742
3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(2-ethyl-6-methylphenyl)propanamide
CID 23745984
N-(2-ethyl-6-methylphenyl)-2,3-diphenylquinoxaline-6-carboxamide
CID 16644401
2-benzyl-N-(2-ethyl-6-methylphenyl)benzamide
CID 7900260
N-(2-chloro-6-methylphenyl)-4-(methylamino)-2-methylsulfanylpyrimidine-5-carboxamide
CID 118164542
N-(2,5-dimethoxyphenyl)-2-methylsulfanyl-4-phenylpyrimidine-5-carboxamide
CID 20913648
2-amino-5-chloro-N-(2-ethyl-6-methylphenyl)pyridine-4-carboxamide
CID 114921441
6-amino-N-(2-ethyl-6-methylphenyl)pyridine-3-carboxamide
CID 62153379
N-(2-ethyl-6-methylphenyl)-2-phenylmethoxybenzamide
CID 4946399
N-(2-ethyl-6-methylphenyl)-5-methylpyrazine-2-carboxamide
CID 8761786
N-(2-ethyl-6-methylphenyl)-4-fluoro-2-methylbenzamide
CID 115573702
2-bromo-N-(2-ethyl-6-methylphenyl)-5-fluorobenzamide
CID 24693167

Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-6-methylphenyl)-2-methylsulfanyl-4-phenylpyrimidine-5-carboxamide?
The IUPAC name of N-(2-ethyl-6-methylphenyl)-2-methylsulfanyl-4-phenylpyrimidine-5-carboxamide (CID 20913659) is N-(2-ethyl-6-methylphenyl)-2-methylsulfanyl-4-phenylpyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-ethyl-6-methylphenyl)-2-methylsulfanyl-4-phenylpyrimidine-5-carboxamide?
The canonical SMILES for N-(2-ethyl-6-methylphenyl)-2-methylsulfanyl-4-phenylpyrimidine-5-carboxamide is CCc1cccc(C)c1NC(=O)c1cnc(SC)nc1-c1ccccc1.
What is the InChIKey of N-(2-ethyl-6-methylphenyl)-2-methylsulfanyl-4-phenylpyrimidine-5-carboxamide?
The InChIKey is HJFMBUUTCKDXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS/c1-4-15-12-8-9-14(2)18(15)23-20(25)17-13-22-21(26-3)24-19(17)16-10-6-5-7-11-16/h5-13H,4H2,1-3H3,(H,23,25).
What are the key properties of N-(2-ethyl-6-methylphenyl)-2-methylsulfanyl-4-phenylpyrimidine-5-carboxamide?
N-(2-ethyl-6-methylphenyl)-2-methylsulfanyl-4-phenylpyrimidine-5-carboxamide has a molecular weight of 363.49 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-6-methylphenyl)-2-methylsulfanyl-4-phenylpyrimidine-5-carboxamide is sourced from PubChem (CID 20913659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).