[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C22H24ClN5O2 — CID 26758335

IUPAC[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCOc1ccc(Cl)cc1-n1c(C)cc(C(=O)N2CCN(c3ncccn3)CC2)c1C
InChIInChI=1S/C22H24ClN5O2/c1-15-13-18(16(2)28(15)19-14-17(23)5-6-20(19)30-3)21(29)26-9-11-27(12-10-26)22-24-7-4-8-25-22/h4-8,13-14H,9-12H2,1-3H3
InChIKeyHDKXXXRRXWBULY-UHFFFAOYSA-N
MW425.92 g/mol
LogP3.51
Rot. Bonds4

About [1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 26758335) has the molecular formula C22H24ClN5O2 and a molecular weight of 425.92 g/mol. Its IUPAC name is [1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID26758335
Molecular FormulaC22H24ClN5O2
Molecular Weight425.92 g/mol
Exact Mass425.16
IUPAC Name[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCOc1ccc(Cl)cc1-n1c(C)cc(C(=O)N2CCN(c3ncccn3)CC2)c1C
InChIInChI=1S/C22H24ClN5O2/c1-15-13-18(16(2)28(15)19-14-17(23)5-6-20(19)30-3)21(29)26-9-11-27(12-10-26)22-24-7-4-8-25-22/h4-8,13-14H,9-12H2,1-3H3
InChIKeyHDKXXXRRXWBULY-UHFFFAOYSA-N
XLogP3.51
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

(5-chloro-4-methoxy-2-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 110762112
(2-hydroxy-3-methoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 112789368
[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 26534552
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 967184
(2-amino-2-oxoethyl) 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 2444914
2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 9137227
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7175387
(2,5-dimethylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2110630
N-(5-chloro-2-methoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 1295630
(5-chloro-2-methoxyphenyl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 71822598
N-(5-chloro-2-methoxyphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 51168044
N-[5-chloro-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]propanamide
CID 131913533

Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 26758335) is [1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is COc1ccc(Cl)cc1-n1c(C)cc(C(=O)N2CCN(c3ncccn3)CC2)c1C.
What is the InChIKey of [1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is HDKXXXRRXWBULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O2/c1-15-13-18(16(2)28(15)19-14-17(23)5-6-20(19)30-3)21(29)26-9-11-27(12-10-26)22-24-7-4-8-25-22/h4-8,13-14H,9-12H2,1-3H3.
What are the key properties of [1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 425.92 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 26758335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).