N-[1-(1H-benzimidazol-2-yl)ethyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide

C18H21N5O2S — CID 137282541

IUPACN-[1-(1H-benzimidazol-2-yl)ethyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
SMILESCSc1nc(C)c(CCC(=O)NC(C)c2nc3ccccc3[nH]2)c(=O)[nH]1
InChIInChI=1S/C18H21N5O2S/c1-10-12(17(25)23-18(20-10)26-3)8-9-15(24)19-11(2)16-21-13-6-4-5-7-14(13)22-16/h4-7,11H,8-9H2,1-3H3,(H,19,24)(H,21,22)(H,20,23,25)
InChIKeyALVLVJGNGZXCRI-UHFFFAOYSA-N
MW371.47 g/mol
LogP2.49
Rot. Bonds6

About N-[1-(1H-benzimidazol-2-yl)ethyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide

N-[1-(1H-benzimidazol-2-yl)ethyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide (PubChem CID 137282541) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)ethyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-yl)ethyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
PubChem CID137282541
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC NameN-[1-(1H-benzimidazol-2-yl)ethyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
SMILESCSc1nc(C)c(CCC(=O)NC(C)c2nc3ccccc3[nH]2)c(=O)[nH]1
InChIInChI=1S/C18H21N5O2S/c1-10-12(17(25)23-18(20-10)26-3)8-9-15(24)19-11(2)16-21-13-6-4-5-7-14(13)22-16/h4-7,11H,8-9H2,1-3H3,(H,19,24)(H,21,22)(H,20,23,25)
InChIKeyALVLVJGNGZXCRI-UHFFFAOYSA-N
XLogP2.49
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 18121491
N-[1-(1H-benzimidazol-2-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 73420210
N-(5-methylhexan-2-yl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 137296546
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135711282
3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-(2-propan-2-ylphenyl)propanamide
CID 137296539
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]propanamide
CID 751231
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 97238031
3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 135954015
(2-chlorophenyl) 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate
CID 137296644
3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-pyridin-4-ylpropanamide
CID 135956168
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 41259236
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-methoxyacetamide
CID 3237629

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)ethyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
The IUPAC name of N-[1-(1H-benzimidazol-2-yl)ethyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide (CID 137282541) is N-[1-(1H-benzimidazol-2-yl)ethyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide.
What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)ethyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)ethyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide is CSc1nc(C)c(CCC(=O)NC(C)c2nc3ccccc3[nH]2)c(=O)[nH]1.
What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)ethyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
The InChIKey is ALVLVJGNGZXCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-10-12(17(25)23-18(20-10)26-3)8-9-15(24)19-11(2)16-21-13-6-4-5-7-14(13)22-16/h4-7,11H,8-9H2,1-3H3,(H,19,24)(H,21,22)(H,20,23,25).
What are the key properties of N-[1-(1H-benzimidazol-2-yl)ethyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
N-[1-(1H-benzimidazol-2-yl)ethyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide has a molecular weight of 371.47 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-benzimidazol-2-yl)ethyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide is sourced from PubChem (CID 137282541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).