[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C20H25ClN4O3 — CID 26758161

IUPAC[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCOc1cc(C(=O)N2CCN(c3ncccn3)CC2)cc(Cl)c1OCC(C)C
InChIInChI=1S/C20H25ClN4O3/c1-14(2)13-28-18-16(21)11-15(12-17(18)27-3)19(26)24-7-9-25(10-8-24)20-22-5-4-6-23-20/h4-6,11-12,14H,7-10,13H2,1-3H3
InChIKeyBCSVWAIHZSCESI-UHFFFAOYSA-N
MW404.90 g/mol
LogP3.14
Rot. Bonds6

About [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 26758161) has the molecular formula C20H25ClN4O3 and a molecular weight of 404.90 g/mol. Its IUPAC name is [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID26758161
Molecular FormulaC20H25ClN4O3
Molecular Weight404.90 g/mol
Exact Mass404.16
IUPAC Name[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCOc1cc(C(=O)N2CCN(c3ncccn3)CC2)cc(Cl)c1OCC(C)C
InChIInChI=1S/C20H25ClN4O3/c1-14(2)13-28-18-16(21)11-15(12-17(18)27-3)19(26)24-7-9-25(10-8-24)20-22-5-4-6-23-20/h4-6,11-12,14H,7-10,13H2,1-3H3
InChIKeyBCSVWAIHZSCESI-UHFFFAOYSA-N
XLogP3.14
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-piperidin-1-ylmethanone
CID 112759339
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 78777637
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 9081433
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401216
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-(4-cyclopentylpiperazin-1-yl)methanone
CID 55584592
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 26199730
[4-(1-aminoethyl)piperidin-1-yl]-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 119518016
1-[4-[4-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone
CID 26959678
6-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174768
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119543951
1-[4-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]piperazin-1-yl]ethanone
CID 78777676
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 55488391

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 26758161) is [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is COc1cc(C(=O)N2CCN(c3ncccn3)CC2)cc(Cl)c1OCC(C)C.
What is the InChIKey of [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is BCSVWAIHZSCESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O3/c1-14(2)13-28-18-16(21)11-15(12-17(18)27-3)19(26)24-7-9-25(10-8-24)20-22-5-4-6-23-20/h4-6,11-12,14H,7-10,13H2,1-3H3.
What are the key properties of [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 404.90 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 26758161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).