(2S)-2-(2-ethylbenzimidazol-1-yl)-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]butanamide

C18H21N5O2 — CID 136804352

IUPAC(2S)-2-(2-ethylbenzimidazol-1-yl)-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]butanamide
SMILESCCc1nc2ccccc2n1[C@@H](CC)C(=O)NCc1cc(=O)[nH]cn1
InChIInChI=1S/C18H21N5O2/c1-3-14(18(25)19-10-12-9-17(24)21-11-20-12)23-15-8-6-5-7-13(15)22-16(23)4-2/h5-9,11,14H,3-4,10H2,1-2H3,(H,19,25)(H,20,21,24)/t14-/m0/s1
InChIKeyNCSRNCVNDUTTSE-AWEZNQCLSA-N
MW339.40 g/mol
LogP1.95
Rot. Bonds6

About (2S)-2-(2-ethylbenzimidazol-1-yl)-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]butanamide

(2S)-2-(2-ethylbenzimidazol-1-yl)-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]butanamide (PubChem CID 136804352) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is (2S)-2-(2-ethylbenzimidazol-1-yl)-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(2-ethylbenzimidazol-1-yl)-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]butanamide
PubChem CID136804352
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name(2S)-2-(2-ethylbenzimidazol-1-yl)-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]butanamide
SMILESCCc1nc2ccccc2n1[C@@H](CC)C(=O)NCc1cc(=O)[nH]cn1
InChIInChI=1S/C18H21N5O2/c1-3-14(18(25)19-10-12-9-17(24)21-11-20-12)23-15-8-6-5-7-13(15)22-16(23)4-2/h5-9,11,14H,3-4,10H2,1-2H3,(H,19,25)(H,20,21,24)/t14-/m0/s1
InChIKeyNCSRNCVNDUTTSE-AWEZNQCLSA-N
XLogP1.95
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-(2-ethylbenzimidazol-1-yl)butanamide
CID 72875268
N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(2-ethylbenzimidazol-1-yl)butanamide
CID 72937875
2-(2-ethylbenzimidazol-1-yl)-N-[(3-ethylimidazol-4-yl)methyl]butanamide
CID 72896685
(2R)-2-(3-acetylindol-1-yl)-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]propanamide
CID 137151179
(2R)-2-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]-N-(pyridin-3-ylmethyl)butanamide
CID 93301422
3-[2-(2-propylbenzimidazol-1-yl)butanoylamino]cyclobutane-1-carboxylic acid
CID 119062330
2-[2-[(2,4-dichlorophenyl)methyl]benzimidazol-1-yl]-N-(pyridin-4-ylmethyl)butanamide
CID 42810631
(2S)-2-[2-[(3,4-dichlorophenyl)methyl]benzimidazol-1-yl]-N-(pyridin-2-ylmethyl)pentanamide
CID 93301281
(2S)-2-[2-[(2-chlorophenyl)methyl]benzimidazol-1-yl]-N-(pyridin-2-ylmethyl)pentanamide
CID 93300092
ethyl 2-(2-ethylbenzimidazol-1-yl)pentanoate
CID 83038109
2-[2-[(2-chlorophenyl)methyl]benzimidazol-1-yl]-N-(2-methoxyethyl)butanamide
CID 42810626
3-(2-ethylbenzimidazol-1-yl)-2-methylbutanehydrazide
CID 79405139

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-ethylbenzimidazol-1-yl)-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]butanamide?
The IUPAC name of (2S)-2-(2-ethylbenzimidazol-1-yl)-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]butanamide (CID 136804352) is (2S)-2-(2-ethylbenzimidazol-1-yl)-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]butanamide.
What is the SMILES notation for (2S)-2-(2-ethylbenzimidazol-1-yl)-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]butanamide?
The canonical SMILES for (2S)-2-(2-ethylbenzimidazol-1-yl)-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]butanamide is CCc1nc2ccccc2n1[C@@H](CC)C(=O)NCc1cc(=O)[nH]cn1.
What is the InChIKey of (2S)-2-(2-ethylbenzimidazol-1-yl)-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]butanamide?
The InChIKey is NCSRNCVNDUTTSE-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-3-14(18(25)19-10-12-9-17(24)21-11-20-12)23-15-8-6-5-7-13(15)22-16(23)4-2/h5-9,11,14H,3-4,10H2,1-2H3,(H,19,25)(H,20,21,24)/t14-/m0/s1.
What are the key properties of (2S)-2-(2-ethylbenzimidazol-1-yl)-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]butanamide?
(2S)-2-(2-ethylbenzimidazol-1-yl)-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]butanamide has a molecular weight of 339.40 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-ethylbenzimidazol-1-yl)-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]butanamide is sourced from PubChem (CID 136804352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).