[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone

C23H20ClN5O — CID 110253708

IUPAC[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone
SMILESCc1nc2ccc(C(=O)N3CCCC3c3ccnc(-c4cccc(Cl)c4)n3)cc2[nH]1
InChIInChI=1S/C23H20ClN5O/c1-14-26-18-8-7-16(13-20(18)27-14)23(30)29-11-3-6-21(29)19-9-10-25-22(28-19)15-4-2-5-17(24)12-15/h2,4-5,7-10,12-13,21H,3,6,11H2,1H3,(H,26,27)
InChIKeyIMBIHWMTQSJACR-UHFFFAOYSA-N
MW417.90 g/mol
LogP4.96
Rot. Bonds3

About [2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone

[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone (PubChem CID 110253708) has the molecular formula C23H20ClN5O and a molecular weight of 417.90 g/mol. Its IUPAC name is [2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone.

Molecular Properties

Compound Name[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone
PubChem CID110253708
Molecular FormulaC23H20ClN5O
Molecular Weight417.90 g/mol
Exact Mass417.14
IUPAC Name[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone
SMILESCc1nc2ccc(C(=O)N3CCCC3c3ccnc(-c4cccc(Cl)c4)n3)cc2[nH]1
InChIInChI=1S/C23H20ClN5O/c1-14-26-18-8-7-16(13-20(18)27-14)23(30)29-11-3-6-21(29)19-9-10-25-22(28-19)15-4-2-5-17(24)12-15/h2,4-5,7-10,12-13,21H,3,6,11H2,1H3,(H,26,27)
InChIKeyIMBIHWMTQSJACR-UHFFFAOYSA-N
XLogP4.96
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.90
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 95816109
(2-methyl-3H-benzimidazol-5-yl)-[(2S)-2-pyridin-2-ylpiperidin-1-yl]methanone
CID 95894350
[(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[1-[(1-methylpiperidin-4-yl)methyl]pyrazol-4-yl]methanone
CID 124954827
(2-methyl-3H-benzimidazol-5-yl)-[(2R)-2-[5-(morpholine-4-carbonyl)-2-pyridinyl]pyrrolidin-1-yl]methanone
CID 92623249
[(2R)-2-[2-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 95816160
(2-methyl-3H-benzimidazol-5-yl)-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 70740975
(3-chlorophenyl)-(2-pyridin-2-ylpyrrolidin-1-yl)methanone
CID 47380034
(2-methyl-3H-benzimidazol-5-yl)-[(2S)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 124941822
[(2R)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
CID 125018250
[(2R)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[2-(imidazol-1-ylmethyl)phenyl]methanone
CID 125023413
5-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-N-(6-methyl-2-pyridinyl)-5-oxopentanamide
CID 110122540
1-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
CID 110094941

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone?
The IUPAC name of [2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone (CID 110253708) is [2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone.
What is the SMILES notation for [2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone?
The canonical SMILES for [2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone is Cc1nc2ccc(C(=O)N3CCCC3c3ccnc(-c4cccc(Cl)c4)n3)cc2[nH]1.
What is the InChIKey of [2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone?
The InChIKey is IMBIHWMTQSJACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O/c1-14-26-18-8-7-16(13-20(18)27-14)23(30)29-11-3-6-21(29)19-9-10-25-22(28-19)15-4-2-5-17(24)12-15/h2,4-5,7-10,12-13,21H,3,6,11H2,1H3,(H,26,27).
What are the key properties of [2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone?
[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone has a molecular weight of 417.90 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone is sourced from PubChem (CID 110253708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).