N-[1-(1-ethylbenzimidazol-2-yl)ethyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide

C21H27N5OS — CID 86858417

IUPACN-[1-(1-ethylbenzimidazol-2-yl)ethyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
SMILESCCn1c(C(C)NC(=O)c2c(C)nc(C(C)C)nc2SC)nc2ccccc21
InChIInChI=1S/C21H27N5OS/c1-7-26-16-11-9-8-10-15(16)24-19(26)14(5)23-20(27)17-13(4)22-18(12(2)3)25-21(17)28-6/h8-12,14H,7H2,1-6H3,(H,23,27)
InChIKeyJJHVGFMPQIIEFA-UHFFFAOYSA-N
MW397.55 g/mol
LogP4.49
Rot. Bonds6

About N-[1-(1-ethylbenzimidazol-2-yl)ethyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide

N-[1-(1-ethylbenzimidazol-2-yl)ethyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 86858417) has the molecular formula C21H27N5OS and a molecular weight of 397.55 g/mol. Its IUPAC name is N-[1-(1-ethylbenzimidazol-2-yl)ethyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[1-(1-ethylbenzimidazol-2-yl)ethyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
PubChem CID86858417
Molecular FormulaC21H27N5OS
Molecular Weight397.55 g/mol
Exact Mass397.19
IUPAC NameN-[1-(1-ethylbenzimidazol-2-yl)ethyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
SMILESCCn1c(C(C)NC(=O)c2c(C)nc(C(C)C)nc2SC)nc2ccccc21
InChIInChI=1S/C21H27N5OS/c1-7-26-16-11-9-8-10-15(16)24-19(26)14(5)23-20(27)17-13(4)22-18(12(2)3)25-21(17)28-6/h8-12,14H,7H2,1-6H3,(H,23,27)
InChIKeyJJHVGFMPQIIEFA-UHFFFAOYSA-N
XLogP4.49
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-N-[1-(4-methylphenyl)ethyl]-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
CID 78852741
4-chloro-N-[(1S)-1-(1-ethylbenzimidazol-2-yl)ethyl]benzamide
CID 751147
N-[1-(1-ethylbenzimidazol-2-yl)ethyl]-2-methyl-3-(methylamino)propanamide
CID 119866240
N-[(1S)-1-(1-ethylbenzimidazol-2-yl)ethyl]thiophene-2-carboxamide
CID 7025686
2-ethyl-N-[1-(1-ethylbenzimidazol-2-yl)ethyl]butanamide
CID 16968998
1-ethyl-2-propan-2-ylbenzimidazole
CID 962427
N-[1-(1-ethylbenzimidazol-2-yl)ethyl]pentanamide
CID 60597479
3-acetamido-N-[1-(1-ethylbenzimidazol-2-yl)ethyl]-4-methylbenzamide
CID 86858408
4-amino-N-[1-(1-ethylbenzimidazol-2-yl)ethyl]pentanamide
CID 120565069
1-amino-N-[1-(1-ethylbenzimidazol-2-yl)ethyl]cyclopropane-1-carboxamide
CID 119866200
4-bromo-N-[1-(1-ethylbenzimidazol-2-yl)ethyl]-3,5-dimethoxybenzamide
CID 60597747
N-[(1R)-1-(1-ethylbenzimidazol-2-yl)ethyl]-3-(methoxymethyl)benzamide
CID 95233946

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-ethylbenzimidazol-2-yl)ethyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide?
The IUPAC name of N-[1-(1-ethylbenzimidazol-2-yl)ethyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide (CID 86858417) is N-[1-(1-ethylbenzimidazol-2-yl)ethyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[1-(1-ethylbenzimidazol-2-yl)ethyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide?
The canonical SMILES for N-[1-(1-ethylbenzimidazol-2-yl)ethyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide is CCn1c(C(C)NC(=O)c2c(C)nc(C(C)C)nc2SC)nc2ccccc21.
What is the InChIKey of N-[1-(1-ethylbenzimidazol-2-yl)ethyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide?
The InChIKey is JJHVGFMPQIIEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5OS/c1-7-26-16-11-9-8-10-15(16)24-19(26)14(5)23-20(27)17-13(4)22-18(12(2)3)25-21(17)28-6/h8-12,14H,7H2,1-6H3,(H,23,27).
What are the key properties of N-[1-(1-ethylbenzimidazol-2-yl)ethyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide?
N-[1-(1-ethylbenzimidazol-2-yl)ethyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 397.55 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-ethylbenzimidazol-2-yl)ethyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 86858417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).