[4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-(4-chloro-2-fluorophenyl)methanone

C21H26ClFN4O2 — CID 133401120

IUPAC[4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-(4-chloro-2-fluorophenyl)methanone
SMILESCOCc1cc(N2CCN(C(=O)c3ccc(Cl)cc3F)CC2)nc(C(C)(C)C)n1
InChIInChI=1S/C21H26ClFN4O2/c1-21(2,3)20-24-15(13-29-4)12-18(25-20)26-7-9-27(10-8-26)19(28)16-6-5-14(22)11-17(16)23/h5-6,11-12H,7-10,13H2,1-4H3
InChIKeyAHWXSEKPSQSZIO-UHFFFAOYSA-N
MW420.92 g/mol
LogP3.68
Rot. Bonds4

About [4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-(4-chloro-2-fluorophenyl)methanone

[4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-(4-chloro-2-fluorophenyl)methanone (PubChem CID 133401120) has the molecular formula C21H26ClFN4O2 and a molecular weight of 420.92 g/mol. Its IUPAC name is [4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-(4-chloro-2-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-(4-chloro-2-fluorophenyl)methanone
PubChem CID133401120
Molecular FormulaC21H26ClFN4O2
Molecular Weight420.92 g/mol
Exact Mass420.17
IUPAC Name[4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-(4-chloro-2-fluorophenyl)methanone
SMILESCOCc1cc(N2CCN(C(=O)c3ccc(Cl)cc3F)CC2)nc(C(C)(C)C)n1
InChIInChI=1S/C21H26ClFN4O2/c1-21(2,3)20-24-15(13-29-4)12-18(25-20)26-7-9-27(10-8-26)19(28)16-6-5-14(22)11-17(16)23/h5-6,11-12H,7-10,13H2,1-4H3
InChIKeyAHWXSEKPSQSZIO-UHFFFAOYSA-N
XLogP3.68
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-(4-chloro-2-fluorophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide
CID 133400557
2-tert-butyl-4-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidine
CID 133400574
(4-chloro-2-fluorophenyl)-[4-[(6-methoxy-2-pyridinyl)methyl]piperazin-1-yl]methanone
CID 136525292
[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 38322173
1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-N-(5-chloro-2-pyridinyl)piperidine-3-carboxamide
CID 133400612
2-tert-butyl-4-(methoxymethyl)-6-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]pyrimidine
CID 133400967
(4-chloro-2-fluorophenyl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 8967500
6-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-N-methylpyridazine-3-carboxamide
CID 133343668
(4-chloro-2-fluorophenyl)-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]methanone
CID 87006636
[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-(2-fluoro-4-hydroxyphenyl)methanone
CID 86788723
(2,4-difluorophenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56700346
(2,4-difluorophenyl)-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 70702485

Frequently Asked Questions

What is the IUPAC name of [4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-(4-chloro-2-fluorophenyl)methanone?
The IUPAC name of [4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-(4-chloro-2-fluorophenyl)methanone (CID 133401120) is [4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-(4-chloro-2-fluorophenyl)methanone.
What is the SMILES notation for [4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-(4-chloro-2-fluorophenyl)methanone?
The canonical SMILES for [4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-(4-chloro-2-fluorophenyl)methanone is COCc1cc(N2CCN(C(=O)c3ccc(Cl)cc3F)CC2)nc(C(C)(C)C)n1.
What is the InChIKey of [4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-(4-chloro-2-fluorophenyl)methanone?
The InChIKey is AHWXSEKPSQSZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN4O2/c1-21(2,3)20-24-15(13-29-4)12-18(25-20)26-7-9-27(10-8-26)19(28)16-6-5-14(22)11-17(16)23/h5-6,11-12H,7-10,13H2,1-4H3.
What are the key properties of [4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-(4-chloro-2-fluorophenyl)methanone?
[4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-(4-chloro-2-fluorophenyl)methanone has a molecular weight of 420.92 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-(4-chloro-2-fluorophenyl)methanone is sourced from PubChem (CID 133401120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).