(2S)-N-[(5-chloropyrimidin-2-yl)methyl]-2-[2-(2-methylpropyl)benzimidazol-1-yl]propanamide

C19H22ClN5O — CID 126435517

IUPAC(2S)-N-[(5-chloropyrimidin-2-yl)methyl]-2-[2-(2-methylpropyl)benzimidazol-1-yl]propanamide
SMILESCC(C)Cc1nc2ccccc2n1[C@@H](C)C(=O)NCc1ncc(Cl)cn1
InChIInChI=1S/C19H22ClN5O/c1-12(2)8-18-24-15-6-4-5-7-16(15)25(18)13(3)19(26)23-11-17-21-9-14(20)10-22-17/h4-7,9-10,12-13H,8,11H2,1-3H3,(H,23,26)/t13-/m0/s1
InChIKeyBYAKSBAQFKDXHK-ZDUSSCGKSA-N
MW371.87 g/mol
LogP3.56
Rot. Bonds6

About (2S)-N-[(5-chloropyrimidin-2-yl)methyl]-2-[2-(2-methylpropyl)benzimidazol-1-yl]propanamide

(2S)-N-[(5-chloropyrimidin-2-yl)methyl]-2-[2-(2-methylpropyl)benzimidazol-1-yl]propanamide (PubChem CID 126435517) has the molecular formula C19H22ClN5O and a molecular weight of 371.87 g/mol. Its IUPAC name is (2S)-N-[(5-chloropyrimidin-2-yl)methyl]-2-[2-(2-methylpropyl)benzimidazol-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[(5-chloropyrimidin-2-yl)methyl]-2-[2-(2-methylpropyl)benzimidazol-1-yl]propanamide
PubChem CID126435517
Molecular FormulaC19H22ClN5O
Molecular Weight371.87 g/mol
Exact Mass371.15
IUPAC Name(2S)-N-[(5-chloropyrimidin-2-yl)methyl]-2-[2-(2-methylpropyl)benzimidazol-1-yl]propanamide
SMILESCC(C)Cc1nc2ccccc2n1[C@@H](C)C(=O)NCc1ncc(Cl)cn1
InChIInChI=1S/C19H22ClN5O/c1-12(2)8-18-24-15-6-4-5-7-16(15)25(18)13(3)19(26)23-11-17-21-9-14(20)10-22-17/h4-7,9-10,12-13H,8,11H2,1-3H3,(H,23,26)/t13-/m0/s1
InChIKeyBYAKSBAQFKDXHK-ZDUSSCGKSA-N
XLogP3.56
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(2-methylpropyl)benzimidazol-1-yl]-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide
CID 119060332
4-chloro-N-[[1-(3-oxobutan-2-yl)benzimidazol-2-yl]methyl]benzamide
CID 17009138
2-[2-(cyanomethyl)benzimidazol-1-yl]-N-ethylpropanamide
CID 63638092
N-[(4-fluorophenyl)methyl]-2-(2-methylbenzimidazol-1-yl)propanamide
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N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]propanamide
CID 51066920
2-[2-(2-aminoethyl)benzimidazol-1-yl]-N-methylpropanamide
CID 63636686
N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]acetamide
CID 751074
2-(2-aminobenzimidazol-1-yl)-N-ethylpropanamide
CID 61480171
N-[(1-methylbenzimidazol-2-yl)methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 24611150
(2S)-N-(pyridin-4-ylmethyl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]propanamide
CID 1485402
N-[[1-(3-oxobutan-2-yl)benzimidazol-2-yl]methyl]prop-2-enamide
CID 16972351
2-chloro-N-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]benzamide
CID 17007409

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(5-chloropyrimidin-2-yl)methyl]-2-[2-(2-methylpropyl)benzimidazol-1-yl]propanamide?
The IUPAC name of (2S)-N-[(5-chloropyrimidin-2-yl)methyl]-2-[2-(2-methylpropyl)benzimidazol-1-yl]propanamide (CID 126435517) is (2S)-N-[(5-chloropyrimidin-2-yl)methyl]-2-[2-(2-methylpropyl)benzimidazol-1-yl]propanamide.
What is the SMILES notation for (2S)-N-[(5-chloropyrimidin-2-yl)methyl]-2-[2-(2-methylpropyl)benzimidazol-1-yl]propanamide?
The canonical SMILES for (2S)-N-[(5-chloropyrimidin-2-yl)methyl]-2-[2-(2-methylpropyl)benzimidazol-1-yl]propanamide is CC(C)Cc1nc2ccccc2n1[C@@H](C)C(=O)NCc1ncc(Cl)cn1.
What is the InChIKey of (2S)-N-[(5-chloropyrimidin-2-yl)methyl]-2-[2-(2-methylpropyl)benzimidazol-1-yl]propanamide?
The InChIKey is BYAKSBAQFKDXHK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22ClN5O/c1-12(2)8-18-24-15-6-4-5-7-16(15)25(18)13(3)19(26)23-11-17-21-9-14(20)10-22-17/h4-7,9-10,12-13H,8,11H2,1-3H3,(H,23,26)/t13-/m0/s1.
What are the key properties of (2S)-N-[(5-chloropyrimidin-2-yl)methyl]-2-[2-(2-methylpropyl)benzimidazol-1-yl]propanamide?
(2S)-N-[(5-chloropyrimidin-2-yl)methyl]-2-[2-(2-methylpropyl)benzimidazol-1-yl]propanamide has a molecular weight of 371.87 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(5-chloropyrimidin-2-yl)methyl]-2-[2-(2-methylpropyl)benzimidazol-1-yl]propanamide is sourced from PubChem (CID 126435517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).